./iterations/neb0_image04_iter56_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 20:43:57
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 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
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 F 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
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 = 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
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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 30 2.37 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.338 0.658 0.522- 76 1.59 78 1.62 43 1.64 74 1.69
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 14 2.36 13 2.36 20 2.38
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37
17 0.102 0.542 0.824- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 15 2.38 18 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.36
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 6 2.36 27 2.37 38 2.38
27 0.607 0.538 0.308- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 7 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.36
37 0.597 0.540 0.824- 56 1.65 36 2.35 16 2.37 40 2.39
38 0.349 0.464 0.563- 23 2.36 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.603 0.660 0.739- 77 1.60 75 1.60 56 1.64 74 1.70
43 0.352 0.593 0.521- 26 1.64 11 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.126 0.599 0.752- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.028 0.622 0.736- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.939 0.623 0.519- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.435 0.747 0.656- 79 0.94
74 0.469 0.685 0.630- 11 1.69 42 1.70
75 0.805 0.675 0.720- 42 1.60
76 0.362 0.679 0.385- 11 1.59
77 0.558 0.680 0.875- 42 1.60
78 0.133 0.668 0.548- 11 1.62
79 0.416 0.783 0.676- 73 0.94
80 0.591 0.744 0.515-
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848387080 0.307079470 0.063013350
0.848746120 0.385212820 0.444859420
0.098367510 0.307011830 0.193103100
0.098597060 0.383238380 0.317964360
0.856055480 0.541106740 0.436737160
0.103093130 0.537412170 0.307100760
0.850017220 0.458874750 0.064304490
0.845116960 0.229286520 0.442214060
0.099425850 0.458487590 0.192979060
0.094962180 0.228536380 0.313917270
0.337624910 0.657960620 0.522130130
0.848807060 0.307661410 0.564507570
0.849204360 0.383716760 0.938995630
0.098940190 0.308225240 0.693837510
0.099449890 0.386467680 0.812132910
0.850637260 0.537810190 0.948748420
0.101521210 0.541534160 0.824119890
0.850068310 0.464037990 0.562873110
0.845048330 0.228449320 0.942697540
0.099202260 0.465309780 0.693350700
0.095163650 0.229362750 0.814779180
0.348280940 0.307016280 0.062989020
0.348666640 0.385476470 0.444822180
0.598259650 0.307035130 0.193059090
0.598820730 0.383315610 0.317891230
0.353876950 0.539939500 0.433968220
0.606530880 0.538194920 0.308244090
0.350288100 0.458127880 0.066454810
0.345070330 0.229179300 0.442065870
0.601281470 0.458857230 0.193618490
0.595106480 0.228591550 0.313966450
0.348604690 0.307748110 0.564054730
0.349194920 0.383586520 0.939336710
0.598494160 0.307933520 0.693561740
0.598967750 0.385905400 0.812165000
0.349552580 0.536656290 0.951926030
0.597460260 0.539914450 0.823808730
0.348862540 0.463923810 0.563191640
0.345051660 0.228418090 0.942783980
0.599282500 0.464311030 0.692412290
0.595022280 0.229238540 0.814713390
0.603161650 0.659927900 0.739209730
0.352462740 0.593190010 0.520626270
0.111235000 0.589672380 0.211723150
0.334059300 0.177942650 0.541186510
0.083726340 0.176884470 0.215955440
0.362617770 0.588747500 0.047267760
0.126026340 0.598731680 0.752098370
0.333867460 0.176906380 0.041101380
0.084077350 0.178531600 0.714529950
0.854394110 0.593636380 0.526805390
0.614334830 0.589870340 0.211401980
0.833884010 0.178099070 0.541450340
0.584025530 0.176981760 0.215906640
0.861576890 0.589760910 0.044881980
0.595086270 0.595076480 0.743391190
0.833933470 0.176939340 0.041030550
0.583994200 0.178325020 0.714721330
0.011484700 0.593428660 0.151428830
0.933152150 0.174675920 0.601541300
0.182733560 0.173254740 0.155867370
0.262284350 0.593885910 0.106364450
0.028181070 0.622484510 0.736059600
0.932930690 0.173350190 0.101162770
0.183455170 0.174899580 0.654590260
0.939250940 0.622525530 0.518662860
0.513017160 0.594024000 0.152406480
0.433241300 0.174406230 0.601287170
0.682981490 0.173398690 0.155755320
0.761679240 0.594233450 0.104997180
0.432866880 0.173334030 0.101215510
0.683316030 0.174807900 0.654686090
0.434645310 0.747384260 0.655758130
0.468748150 0.685478610 0.629651030
0.804835160 0.674590410 0.720259720
0.361598950 0.679215720 0.385458950
0.557742850 0.680015850 0.875311390
0.132825130 0.668466320 0.547545590
0.416076500 0.782903510 0.676262760
0.591421050 0.744294250 0.515291410
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
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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= -0.134E-26a.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 = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 41
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84838708 0.30707947 0.06301335
0.84874612 0.38521282 0.44485942
0.09836751 0.30701183 0.19310310
0.09859706 0.38323838 0.31796436
0.85605548 0.54110674 0.43673716
0.10309313 0.53741217 0.30710076
0.85001722 0.45887475 0.06430449
0.84511696 0.22928652 0.44221406
0.09942585 0.45848759 0.19297906
0.09496218 0.22853638 0.31391727
0.33762491 0.65796062 0.52213013
0.84880706 0.30766141 0.56450757
0.84920436 0.38371676 0.93899563
0.09894019 0.30822524 0.69383751
0.09944989 0.38646768 0.81213291
0.85063726 0.53781019 0.94874842
0.10152121 0.54153416 0.82411989
0.85006831 0.46403799 0.56287311
0.84504833 0.22844932 0.94269754
0.09920226 0.46530978 0.69335070
0.09516365 0.22936275 0.81477918
0.34828094 0.30701628 0.06298902
0.34866664 0.38547647 0.44482218
0.59825965 0.30703513 0.19305909
0.59882073 0.38331561 0.31789123
0.35387695 0.53993950 0.43396822
0.60653088 0.53819492 0.30824409
0.35028810 0.45812788 0.06645481
0.34507033 0.22917930 0.44206587
0.60128147 0.45885723 0.19361849
0.59510648 0.22859155 0.31396645
0.34860469 0.30774811 0.56405473
0.34919492 0.38358652 0.93933671
0.59849416 0.30793352 0.69356174
0.59896775 0.38590540 0.81216500
0.34955258 0.53665629 0.95192603
0.59746026 0.53991445 0.82380873
0.34886254 0.46392381 0.56319164
0.34505166 0.22841809 0.94278398
0.59928250 0.46431103 0.69241229
0.59502228 0.22923854 0.81471339
0.60316165 0.65992790 0.73920973
0.35246274 0.59319001 0.52062627
0.11123500 0.58967238 0.21172315
0.33405930 0.17794265 0.54118651
0.08372634 0.17688447 0.21595544
0.36261777 0.58874750 0.04726776
0.12602634 0.59873168 0.75209837
0.33386746 0.17690638 0.04110138
0.08407735 0.17853160 0.71452995
0.85439411 0.59363638 0.52680539
0.61433483 0.58987034 0.21140198
0.83388401 0.17809907 0.54145034
0.58402553 0.17698176 0.21590664
0.86157689 0.58976091 0.04488198
0.59508627 0.59507648 0.74339119
0.83393347 0.17693934 0.04103055
0.58399420 0.17832502 0.71472133
0.01148470 0.59342866 0.15142883
0.93315215 0.17467592 0.60154130
0.18273356 0.17325474 0.15586737
0.26228435 0.59388591 0.10636445
0.02818107 0.62248451 0.73605960
0.93293069 0.17335019 0.10116277
0.18345517 0.17489958 0.65459026
0.93925094 0.62252553 0.51866286
0.51301716 0.59402400 0.15240648
0.43324130 0.17440623 0.60128717
0.68298149 0.17339869 0.15575532
0.76167924 0.59423345 0.10499718
0.43286688 0.17333403 0.10121551
0.68331603 0.17480790 0.65468609
0.43464531 0.74738426 0.65575813
0.46874815 0.68547861 0.62965103
0.80483516 0.67459041 0.72025972
0.36159895 0.67921572 0.38545895
0.55774285 0.68001585 0.87531139
0.13282513 0.66846632 0.54754559
0.41607650 0.78290351 0.67626276
0.59142105 0.74429425 0.51529141
position of ions in cartesian coordinates (Angst):
6.50127503 7.77715607 0.68289206
6.50402639 9.75597692 4.82105720
0.75380007 7.77544301 2.09270850
0.75555913 9.70597186 3.44586244
6.56003875 13.70417752 4.73303415
0.79001296 13.61060810 3.32813078
6.51376696 11.62155369 0.69688448
6.47621578 5.80695626 4.79238874
0.76191023 11.61174840 2.09136425
0.72770468 5.78795807 3.40200307
2.58725345 16.66364225 5.65845997
6.50449338 7.79189440 6.11771531
6.50753793 9.71808741 10.17613978
0.75818857 7.80617407 7.51929749
0.76209445 9.78775776 8.80129550
6.51851839 13.62068843 10.28183330
0.77796718 13.71500244 8.93120152
6.51415847 11.75231894 6.10000224
6.47568986 5.78575317 10.21625834
0.76019684 11.78452855 7.51402181
0.72924857 5.80888688 8.82997382
2.66891167 7.77555571 0.68262839
2.67186733 9.76265417 4.82065362
4.58452352 7.77603311 2.09223155
4.58882314 9.70792780 3.44506991
2.71179446 13.67461576 4.70302643
4.64790679 13.63043218 3.34052135
2.68429274 11.60263831 0.72018805
2.64430845 5.80424079 4.79078277
4.60768003 11.62110998 2.09829392
4.56036047 5.78935531 3.40253605
2.67139260 7.79409018 6.11280776
2.67591559 9.71478892 10.17983615
4.58632060 7.79878591 7.51630890
4.58994977 9.77351734 8.80164327
2.67865638 13.59146453 10.31626989
4.57839772 13.67398134 8.92782940
2.67336853 11.74942720 6.10345423
2.64416538 5.78496223 10.21719512
4.59236173 11.75923401 7.50385201
4.55971523 5.80574111 8.82926083
4.62208804 16.71346598 8.01100804
2.70095722 15.02324883 5.64216225
0.85240493 14.93416063 2.29449882
2.55992982 4.50661114 5.86497892
0.64160332 4.47981146 2.34036525
2.77877623 14.91073693 0.51225300
0.96575245 15.16359827 8.15068558
2.55845973 4.48036636 0.44542634
0.64429314 4.52152701 7.74354685
6.54730750 15.03455369 5.70912698
4.70770924 14.93917420 2.29101822
6.39013656 4.51057267 5.86783811
4.47544604 4.48227545 2.33983639
6.60234987 14.93640276 0.48639769
4.56020560 15.07102595 8.05632361
6.39051557 4.48120111 0.44465874
4.47520595 4.51629512 7.74562088
0.08800840 15.02929293 1.64107360
7.15083824 4.42387729 6.51905947
1.40030554 4.38788420 1.68917521
2.00991120 15.04087333 1.15269920
0.21595436 15.76516720 7.97686926
7.14914117 4.39030158 1.09632724
1.40583531 4.42954174 7.09396484
7.19757388 15.76620608 5.62088427
3.93130180 15.04437063 1.65166865
3.31997141 4.41704706 6.51630540
5.23375546 4.39152990 1.68796090
5.83682418 15.04967520 1.13788174
3.31710219 4.38989231 1.09689880
5.23631907 4.42721984 7.09500338
3.33073048 18.92840325 7.10662135
3.59206395 17.36056837 6.82369192
6.16753231 17.08481164 7.80564185
2.77096891 17.20195317 4.17731886
4.27403923 17.22221742 9.48597711
1.01785225 16.92971171 5.93389392
3.18843583 19.82797087 7.32883536
4.53211865 18.85014503 5.58434699
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2351
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2090736E+04 (-0.1161200E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -36926.82813962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69513781
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00603435
eigenvalues EBANDS = -541.08219657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.73593838 eV
energy without entropy = 2090.72990403 energy(sigma->0) = 2090.73392693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2231765E+04 (-0.2143901E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -36926.82813962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69513781
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01650417
eigenvalues EBANDS = -2772.82419710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.02860067 eV
energy without entropy = -141.01209650 energy(sigma->0) = -141.02309928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3245200E+03 (-0.3208656E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -36926.82813962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69513781
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03189346
eigenvalues EBANDS = -3097.32880811
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.54860096 eV
energy without entropy = -465.51670751 energy(sigma->0) = -465.53796981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1247109E+02 (-0.1241994E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -36926.82813962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69513781
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03066373
eigenvalues EBANDS = -3109.80112767
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.01969079 eV
energy without entropy = -477.98902706 energy(sigma->0) = -478.00946955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4748724E+00 (-0.4746034E+00)
number of electron 325.9999805 magnetization
augmentation part 12.2600788 magnetization
Broyden mixing:
rms(total) = 0.43010E+01 rms(broyden)= 0.42978E+01
rms(prec ) = 0.44984E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -36926.82813962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69513781
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03075017
eigenvalues EBANDS = -3110.27591360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.49456317 eV
energy without entropy = -478.46381300 energy(sigma->0) = -478.48431311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3026361E+02 (-0.1474402E+02)
number of electron 325.9999886 magnetization
augmentation part 8.4235883 magnetization
Broyden mixing:
rms(total) = 0.38401E+01 rms(broyden)= 0.38379E+01
rms(prec ) = 0.41428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5839
0.5839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37326.11093401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38801569
PAW double counting = 19934.70127628 -19265.95643987
entropy T*S EENTRO = -0.00065405
eigenvalues EBANDS = -2700.99184302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.23095524 eV
energy without entropy = -448.23030119 energy(sigma->0) = -448.23073723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5890696E+01 (-0.2478328E+02)
number of electron 325.9999825 magnetization
augmentation part 9.4463130 magnetization
Broyden mixing:
rms(total) = 0.20891E+01 rms(broyden)= 0.20864E+01
rms(prec ) = 0.22101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7780
1.1586 0.3974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37355.01605012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22300619
PAW double counting = 23937.94026250 -23267.92810340
entropy T*S EENTRO = -0.02496397
eigenvalues EBANDS = -2679.05542651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.12165158 eV
energy without entropy = -454.09668761 energy(sigma->0) = -454.11333025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.6055542E+01 (-0.9176516E+00)
number of electron 325.9999826 magnetization
augmentation part 9.5228781 magnetization
Broyden mixing:
rms(total) = 0.12988E+01 rms(broyden)= 0.12986E+01
rms(prec ) = 0.14115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
0.4505 0.9582 2.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37399.98183205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.56703490
PAW double counting = 29236.50557311 -28567.06057558
entropy T*S EENTRO = 0.01982252
eigenvalues EBANDS = -2631.85575579
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.06610918 eV
energy without entropy = -448.08593169 energy(sigma->0) = -448.07271668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1418203E+01 (-0.2682699E+01)
number of electron 325.9999848 magnetization
augmentation part 8.9891251 magnetization
Broyden mixing:
rms(total) = 0.95762E+00 rms(broyden)= 0.95283E+00
rms(prec ) = 0.10278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9417
2.0609 0.9907 0.4295 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37427.63860664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59890991
PAW double counting = 35097.19387017 -34428.81363313
entropy T*S EENTRO = 0.01485495
eigenvalues EBANDS = -2607.74292493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.64790595 eV
energy without entropy = -446.66276089 energy(sigma->0) = -446.65285760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.8118560E+00 (-0.4655072E+00)
number of electron 325.9999854 magnetization
augmentation part 8.9146710 magnetization
Broyden mixing:
rms(total) = 0.10177E+01 rms(broyden)= 0.10170E+01
rms(prec ) = 0.10800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8466
1.9946 0.9833 0.4404 0.4075 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37429.50280527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.76565463
PAW double counting = 35314.36609922 -34645.84240064
entropy T*S EENTRO = 0.01776067
eigenvalues EBANDS = -2605.37998227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83604993 eV
energy without entropy = -445.85381060 energy(sigma->0) = -445.84197015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7526533E+00 (-0.8121222E-01)
number of electron 325.9999847 magnetization
augmentation part 9.0258068 magnetization
Broyden mixing:
rms(total) = 0.71260E+00 rms(broyden)= 0.71232E+00
rms(prec ) = 0.77221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
1.8103 0.9016 0.9016 0.9428 0.4617 0.3533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37428.43124519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.42163411
PAW double counting = 34897.50946757 -34228.69512299
entropy T*S EENTRO = 0.01351523
eigenvalues EBANDS = -2605.64126906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08339660 eV
energy without entropy = -445.09691182 energy(sigma->0) = -445.08790167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1553838E+00 (-0.8101223E+00)
number of electron 325.9999830 magnetization
augmentation part 9.4844257 magnetization
Broyden mixing:
rms(total) = 0.75124E+00 rms(broyden)= 0.74536E+00
rms(prec ) = 0.86180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9144
2.1621 0.9464 0.9464 0.7922 0.7922 0.4447 0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37428.45143399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.95593590
PAW double counting = 34048.46546020 -33379.19127335
entropy T*S EENTRO = -0.01042082
eigenvalues EBANDS = -2605.43590451
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.92801283 eV
energy without entropy = -444.91759201 energy(sigma->0) = -444.92453922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2684103E+00 (-0.1021144E+00)
number of electron 325.9999851 magnetization
augmentation part 9.0154985 magnetization
Broyden mixing:
rms(total) = 0.64480E+00 rms(broyden)= 0.63785E+00
rms(prec ) = 0.68734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8793
2.2460 1.0382 1.0382 0.7457 0.7457 0.5006 0.3936 0.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37431.83777798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24055998
PAW double counting = 35010.97422162 -34341.81421286
entropy T*S EENTRO = 0.04601519
eigenvalues EBANDS = -2603.00803221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65960252 eV
energy without entropy = -444.70561771 energy(sigma->0) = -444.67494092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3946795E+00 (-0.7945765E-01)
number of electron 325.9999846 magnetization
augmentation part 9.1255502 magnetization
Broyden mixing:
rms(total) = 0.21503E+00 rms(broyden)= 0.21465E+00
rms(prec ) = 0.22908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9665
2.0486 2.0486 0.9828 0.9828 0.6345 0.6345 0.6235 0.4220 0.3215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37432.08379772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32561387
PAW double counting = 34832.22855899 -34162.89760370
entropy T*S EENTRO = 0.00457440
eigenvalues EBANDS = -2602.58189265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26492307 eV
energy without entropy = -444.26949747 energy(sigma->0) = -444.26644787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2242142E+00 (-0.2193775E+00)
number of electron 325.9999830 magnetization
augmentation part 9.3359175 magnetization
Broyden mixing:
rms(total) = 0.72612E+00 rms(broyden)= 0.72078E+00
rms(prec ) = 0.78533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8864
2.1079 2.1079 0.9736 0.9736 0.6541 0.6541 0.5906 0.4191 0.3203 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37427.03522624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18356899
PAW double counting = 34562.15500075 -33892.65409311
entropy T*S EENTRO = -0.05199428
eigenvalues EBANDS = -2607.82601710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48913725 eV
energy without entropy = -444.43714297 energy(sigma->0) = -444.47180582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.9921443E-01 (-0.1266068E-01)
number of electron 325.9999832 magnetization
augmentation part 9.4032322 magnetization
Broyden mixing:
rms(total) = 0.65729E+00 rms(broyden)= 0.65713E+00
rms(prec ) = 0.73133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8710
2.2655 2.2655 0.8951 0.8951 0.7891 0.7891 0.5412 0.3835 0.2837 0.2837
0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37426.69638355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18377309
PAW double counting = 34553.58145972 -33884.06160832
entropy T*S EENTRO = -0.03702858
eigenvalues EBANDS = -2608.09975891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38992282 eV
energy without entropy = -444.35289424 energy(sigma->0) = -444.37757996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1026358E+00 (-0.6987435E-02)
number of electron 325.9999835 magnetization
augmentation part 9.2968615 magnetization
Broyden mixing:
rms(total) = 0.49093E+00 rms(broyden)= 0.49074E+00
rms(prec ) = 0.53228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8672
1.9887 1.9887 1.3595 1.0480 0.8233 0.8233 0.5903 0.4533 0.4533 0.4314
0.3273 0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37424.22076106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22815331
PAW double counting = 34555.57196550 -33886.03971770
entropy T*S EENTRO = -0.07668173
eigenvalues EBANDS = -2610.48986912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28728707 eV
energy without entropy = -444.21060533 energy(sigma->0) = -444.26172649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.6560469E-01 (-0.4073951E-01)
number of electron 325.9999842 magnetization
augmentation part 9.2136486 magnetization
Broyden mixing:
rms(total) = 0.75364E-01 rms(broyden)= 0.60361E-01
rms(prec ) = 0.65964E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9172
2.4441 1.7196 1.7196 0.9007 0.9007 0.9289 0.9289 0.4769 0.4769 0.5366
0.4424 0.3283 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37425.07014766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31881107
PAW double counting = 34733.84366251 -34064.37439090
entropy T*S EENTRO = -0.03916139
eigenvalues EBANDS = -2609.64007972
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22168237 eV
energy without entropy = -444.18252099 energy(sigma->0) = -444.20862858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.6485761E-01 (-0.2534835E-02)
number of electron 325.9999843 magnetization
augmentation part 9.1812880 magnetization
Broyden mixing:
rms(total) = 0.44089E-01 rms(broyden)= 0.42991E-01
rms(prec ) = 0.46461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9558
2.4922 2.1029 2.1029 0.8797 0.8797 0.8738 0.8738 0.8025 0.4716 0.4716
0.5429 0.4396 0.3279 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37426.09305695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42243148
PAW double counting = 34836.43641204 -34166.98920420
entropy T*S EENTRO = -0.04176944
eigenvalues EBANDS = -2608.76097665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28653998 eV
energy without entropy = -444.24477054 energy(sigma->0) = -444.27261684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1001736E-01 (-0.7290130E-03)
number of electron 325.9999844 magnetization
augmentation part 9.1780908 magnetization
Broyden mixing:
rms(total) = 0.41640E-01 rms(broyden)= 0.40833E-01
rms(prec ) = 0.45455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
2.4626 2.1798 2.1798 0.8623 0.8623 0.9560 0.8960 0.8960 0.4722 0.4722
0.5783 0.5783 0.4402 0.3278 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37425.74570873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44436430
PAW double counting = 34867.14666585 -34197.70259007
entropy T*S EENTRO = -0.02738334
eigenvalues EBANDS = -2609.15152909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29655735 eV
energy without entropy = -444.26917401 energy(sigma->0) = -444.28742957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2653923E-02 (-0.1471410E-03)
number of electron 325.9999844 magnetization
augmentation part 9.1794061 magnetization
Broyden mixing:
rms(total) = 0.38989E-01 rms(broyden)= 0.38963E-01
rms(prec ) = 0.43207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9885
2.5424 1.8314 1.8314 1.6493 1.4290 0.9067 0.9067 0.8846 0.8846 0.4704
0.4704 0.5603 0.5603 0.4407 0.3279 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37425.04764666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43558389
PAW double counting = 34843.25653477 -34173.80352141
entropy T*S EENTRO = -0.02823279
eigenvalues EBANDS = -2609.85155281
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29921127 eV
energy without entropy = -444.27097848 energy(sigma->0) = -444.28980034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3372908E-02 (-0.4246588E-03)
number of electron 325.9999844 magnetization
augmentation part 9.1670767 magnetization
Broyden mixing:
rms(total) = 0.62315E-01 rms(broyden)= 0.62265E-01
rms(prec ) = 0.70114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0226
2.6667 2.3345 2.3345 1.3503 1.3503 0.8778 0.8778 0.8728 0.8728 0.7337
0.7337 0.4717 0.4717 0.5478 0.4400 0.3279 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37424.26373029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43596924
PAW double counting = 34811.88390231 -34142.42665397
entropy T*S EENTRO = -0.02772908
eigenvalues EBANDS = -2610.64396612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30258418 eV
energy without entropy = -444.27485510 energy(sigma->0) = -444.29334115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.9915251E-03 (-0.3138797E-03)
number of electron 325.9999844 magnetization
augmentation part 9.1793603 magnetization
Broyden mixing:
rms(total) = 0.49990E-01 rms(broyden)= 0.49952E-01
rms(prec ) = 0.54620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0365
3.0817 2.4360 1.7404 1.7404 0.8846 0.8846 1.0675 1.0675 1.1168 0.9553
0.4711 0.4711 0.6498 0.6498 0.5512 0.4402 0.3279 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37423.85591341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43661784
PAW double counting = 34809.39370317 -34139.93669952
entropy T*S EENTRO = -0.02504740
eigenvalues EBANDS = -2611.05586012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30357570 eV
energy without entropy = -444.27852831 energy(sigma->0) = -444.29522657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1563283E-03 (-0.2369171E-03)
number of electron 325.9999843 magnetization
augmentation part 9.1907770 magnetization
Broyden mixing:
rms(total) = 0.21792E-01 rms(broyden)= 0.21652E-01
rms(prec ) = 0.23311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
3.5147 2.4647 1.9448 1.9448 1.2668 0.8754 0.8754 0.9681 0.9681 0.7643
0.7643 0.7063 0.7063 0.4712 0.4712 0.5500 0.4402 0.3279 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37423.70364148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43063951
PAW double counting = 34801.99501601 -34132.53302143
entropy T*S EENTRO = -0.03025552
eigenvalues EBANDS = -2611.20178020
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30341938 eV
energy without entropy = -444.27316386 energy(sigma->0) = -444.29333420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1811050E-02 (-0.1150002E-03)
number of electron 325.9999843 magnetization
augmentation part 9.1967020 magnetization
Broyden mixing:
rms(total) = 0.89984E-02 rms(broyden)= 0.86725E-02
rms(prec ) = 0.96501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
3.7657 2.4494 2.4494 1.5508 1.5508 0.9977 0.9977 0.8969 0.8969 0.9549
0.8765 0.8765 0.4712 0.4712 0.6535 0.6535 0.5496 0.4402 0.3279 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37423.49902546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42645096
PAW double counting = 34793.77219148 -34124.31190458
entropy T*S EENTRO = -0.03451872
eigenvalues EBANDS = -2611.39804783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30523043 eV
energy without entropy = -444.27071170 energy(sigma->0) = -444.29372418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1025824E-02 (-0.3039925E-04)
number of electron 325.9999843 magnetization
augmentation part 9.1934532 magnetization
Broyden mixing:
rms(total) = 0.65012E-02 rms(broyden)= 0.64901E-02
rms(prec ) = 0.69191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
3.7127 2.4457 2.4457 1.7011 1.7011 1.0462 1.0462 0.8886 0.8886 0.9661
0.4712 0.4712 0.8205 0.7419 0.7419 0.6745 0.6745 0.5480 0.4402 0.3279
0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37423.37880766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43012301
PAW double counting = 34803.46186378 -34134.00616848
entropy T*S EENTRO = -0.03393408
eigenvalues EBANDS = -2611.51895654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30625625 eV
energy without entropy = -444.27232217 energy(sigma->0) = -444.29494489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3756967E-03 (-0.1486296E-04)
number of electron 325.9999843 magnetization
augmentation part 9.1956125 magnetization
Broyden mixing:
rms(total) = 0.62551E-02 rms(broyden)= 0.61816E-02
rms(prec ) = 0.70159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
4.6672 2.6602 2.2972 1.9884 1.9884 1.1299 1.1299 0.8894 0.8894 0.8849
0.8849 1.0862 0.4712 0.4712 0.7936 0.7936 0.6806 0.6806 0.5485 0.4402
0.3279 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37423.33824242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42849361
PAW double counting = 34807.30468729 -34137.84901932
entropy T*S EENTRO = -0.03589362
eigenvalues EBANDS = -2611.55628122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30663195 eV
energy without entropy = -444.27073833 energy(sigma->0) = -444.29466741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.6163945E-03 (-0.1769552E-04)
number of electron 325.9999843 magnetization
augmentation part 9.1972564 magnetization
Broyden mixing:
rms(total) = 0.12857E-01 rms(broyden)= 0.12821E-01
rms(prec ) = 0.14348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
4.7787 2.7221 2.1008 2.1008 1.7634 1.7634 0.9086 0.9086 0.9268 0.9268
1.0054 1.0054 0.9313 0.7399 0.7399 0.4712 0.4712 0.6541 0.6541 0.5487
0.4402 0.3279 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37423.22568856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42777008
PAW double counting = 34810.07513923 -34140.61854290
entropy T*S EENTRO = -0.03749843
eigenvalues EBANDS = -2611.66805149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30724834 eV
energy without entropy = -444.26974991 energy(sigma->0) = -444.29474886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.6245231E-05 (-0.8712248E-05)
number of electron 325.9999843 magnetization
augmentation part 9.1972564 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22748.85774952
-Hartree energ DENC = -37423.14281712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42677228
PAW double counting = 34807.78453560 -34138.32626065
entropy T*S EENTRO = -0.03722296
eigenvalues EBANDS = -2611.75187297
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30724210 eV
energy without entropy = -444.27001913 energy(sigma->0) = -444.29483444
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.8996 2 -89.9254 3 -89.8967 4 -89.9002 5 -90.0320
6 -90.0409 7 -89.7653 8 -90.2326 9 -89.7607 10 -90.2261
11 -90.4814 12 -89.8639 13 -89.9022 14 -89.8740 15 -89.9465
16 -90.0287 17 -90.0026 18 -89.8782 19 -90.2255 20 -89.8883
21 -90.2342 22 -89.8930 23 -89.9395 24 -89.8963 25 -89.8979
26 -90.1288 27 -90.0372 28 -89.7369 29 -90.2367 30 -89.7579
31 -90.2243 32 -89.8720 33 -89.9008 34 -89.8724 35 -89.9452
36 -89.9692 37 -90.1266 38 -89.8953 39 -90.2207 40 -89.9111
41 -90.2335 42 -90.5026 43 -76.6485 44 -76.8255 45 -77.0080
46 -77.0108 47 -76.7531 48 -76.5101 49 -77.0081 50 -77.0095
51 -76.5191 52 -76.7826 53 -77.0021 54 -77.0076 55 -76.8056
56 -76.6591 57 -77.0117 58 -77.0045 59 -40.0231 60 -40.3114
61 -40.3431 62 -39.9712 63 -40.3700 64 -40.3413 65 -40.3144
66 -40.2853 67 -39.9435 68 -40.3187 69 -40.3399 70 -39.9637
71 -40.3409 72 -40.3096 73 -38.1198 74 -68.7123 75 -80.7814
76 -80.4343 77 -80.4928 78 -80.9173 79 -77.6479 80 -78.0017
E-fermi : -0.9401 XC(G=0): -5.5437 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2110 2.00000
2 -25.1040 2.00000
3 -24.5170 2.00000
4 -24.5095 2.00000
5 -22.2128 2.00000
6 -21.7479 2.00000
7 -21.7046 2.00000
8 -21.6123 2.00000
9 -21.2173 2.00000
10 -21.2168 2.00000
11 -21.2139 2.00000
12 -21.2112 2.00000
13 -21.0365 2.00000
14 -21.0086 2.00000
15 -20.8380 2.00000
16 -20.7780 2.00000
17 -20.7491 2.00000
18 -20.7278 2.00000
19 -20.7170 2.00000
20 -20.7030 2.00000
21 -20.6348 2.00000
22 -20.4541 2.00000
23 -15.5463 2.00000
24 -12.4017 2.00000
25 -11.7198 2.00000
26 -11.4028 2.00000
27 -11.3284 2.00000
28 -10.9722 2.00000
29 -10.9635 2.00000
30 -10.7751 2.00000
31 -10.6513 2.00000
32 -10.4695 2.00000
33 -10.4434 2.00000
34 -10.3411 2.00000
35 -10.3328 2.00000
36 -10.2340 2.00000
37 -10.2012 2.00000
38 -10.1068 2.00000
39 -10.0931 2.00000
40 -10.0689 2.00000
41 -9.7521 2.00000
42 -9.6940 2.00000
43 -9.6712 2.00000
44 -9.6523 2.00000
45 -9.5253 2.00000
46 -9.3544 2.00000
47 -9.3076 2.00000
48 -9.1989 2.00000
49 -9.1089 2.00000
50 -8.9019 2.00000
51 -8.8742 2.00000
52 -8.7397 2.00000
53 -8.7011 2.00000
54 -8.4990 2.00000
55 -8.3588 2.00000
56 -8.1566 2.00000
57 -8.0699 2.00000
58 -7.9884 2.00000
59 -7.8447 2.00000
60 -7.8293 2.00000
61 -7.7131 2.00000
62 -7.6728 2.00000
63 -7.6105 2.00000
64 -7.5132 2.00000
65 -7.1691 2.00000
66 -7.0894 2.00000
67 -7.0416 2.00000
68 -6.9873 2.00000
69 -6.9624 2.00000
70 -6.9142 2.00000
71 -6.8965 2.00000
72 -6.8761 2.00000
73 -6.8095 2.00000
74 -6.7487 2.00000
75 -6.6871 2.00000
76 -6.5742 2.00000
77 -6.4373 2.00000
78 -6.3389 2.00000
79 -6.2855 2.00000
80 -6.2050 2.00000
81 -6.0117 2.00000
82 -5.8837 2.00000
83 -5.8077 2.00000
84 -5.7799 2.00000
85 -5.7546 2.00000
86 -5.7343 2.00000
87 -5.6593 2.00000
88 -5.6408 2.00000
89 -5.5940 2.00000
90 -5.5248 2.00000
91 -5.3798 2.00000
92 -5.3634 2.00000
93 -5.1980 2.00000
94 -5.1654 2.00000
95 -5.0918 2.00000
96 -5.0353 2.00000
97 -5.0305 2.00000
98 -5.0133 2.00000
99 -4.9334 2.00000
100 -4.8987 2.00000
101 -4.8149 2.00000
102 -4.7805 2.00000
103 -4.7430 2.00000
104 -4.7293 2.00000
105 -4.7083 2.00000
106 -4.6713 2.00000
107 -4.6685 2.00000
108 -4.5922 2.00000
109 -4.5596 2.00000
110 -4.5258 2.00000
111 -4.5057 2.00000
112 -4.4593 2.00000
113 -4.4417 2.00000
114 -4.4281 2.00000
115 -4.4002 2.00000
116 -4.2556 2.00000
117 -4.2295 2.00000
118 -4.1554 2.00000
119 -4.1508 2.00000
120 -4.1138 2.00000
121 -4.0923 2.00000
122 -4.0166 2.00000
123 -3.7995 2.00000
124 -3.7838 2.00000
125 -3.7580 2.00000
126 -3.7406 2.00000
127 -3.6482 2.00000
128 -3.5842 2.00000
129 -3.5643 2.00000
130 -3.5260 2.00000
131 -3.5049 2.00000
132 -3.4819 2.00000
133 -3.4590 2.00000
134 -3.2336 2.00000
135 -3.1949 2.00000
136 -2.6938 2.00000
137 -2.6638 2.00000
138 -2.6017 2.00000
139 -2.5008 2.00000
140 -2.3758 2.00000
141 -2.3703 2.00000
142 -2.3676 2.00000
143 -2.3564 2.00000
144 -2.3371 2.00000
145 -2.2866 2.00000
146 -2.2833 2.00000
147 -2.2681 2.00000
148 -2.2653 2.00000
149 -2.2103 2.00000
150 -2.1533 2.00000
151 -2.0517 2.00000
152 -2.0074 2.00000
153 -1.9978 2.00000
154 -1.9874 2.00000
155 -1.8482 2.00000
156 -1.7959 2.00000
157 -1.6860 2.00000
158 -1.6349 2.00001
159 -1.4854 2.00079
160 -1.2444 2.05334
161 -1.0940 1.96367
162 -1.0152 1.58909
163 -0.9011 0.67698
164 -0.6935 -0.07090
165 0.2675 -0.00000
166 0.5849 -0.00000
167 0.5923 -0.00000
168 0.6600 -0.00000
169 0.6613 -0.00000
170 0.6685 -0.00000
171 0.8426 -0.00000
172 0.8683 -0.00000
173 0.9101 -0.00000
174 0.9489 -0.00000
175 1.0122 -0.00000
176 1.1600 -0.00000
177 1.1766 -0.00000
178 1.3266 -0.00000
179 1.5147 -0.00000
180 1.5388 -0.00000
181 1.6538 -0.00000
182 1.6583 -0.00000
183 2.0225 -0.00000
184 2.0343 -0.00000
185 2.0986 -0.00000
186 2.1737 -0.00000
187 2.2004 -0.00000
188 2.2334 -0.00000
189 2.3580 -0.00000
190 2.3984 -0.00000
191 2.4178 -0.00000
192 2.4469 -0.00000
193 2.4720 -0.00000
194 2.5066 -0.00000
195 2.5134 -0.00000
196 2.7623 -0.00000
197 2.7676 -0.00000
198 2.8306 -0.00000
199 2.9345 -0.00000
200 3.1043 -0.00000
201 3.1254 -0.00000
202 3.1374 -0.00000
203 3.1466 -0.00000
204 3.1588 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2093 2.00000
2 -25.1044 2.00000
3 -24.5165 2.00000
4 -24.5089 2.00000
5 -22.2121 2.00000
6 -21.5910 2.00000
7 -21.5891 2.00000
8 -21.5580 2.00000
9 -21.5559 2.00000
10 -21.4527 2.00000
11 -21.4235 2.00000
12 -20.8983 2.00000
13 -20.8967 2.00000
14 -20.8585 2.00000
15 -20.8561 2.00000
16 -20.8260 2.00000
17 -20.7752 2.00000
18 -20.7200 2.00000
19 -20.7025 2.00000
20 -20.6449 2.00000
21 -20.6280 2.00000
22 -20.5878 2.00000
23 -15.5456 2.00000
24 -11.8747 2.00000
25 -11.8663 2.00000
26 -11.2441 2.00000
27 -11.2304 2.00000
28 -11.0173 2.00000
29 -10.9779 2.00000
30 -10.8688 2.00000
31 -10.8584 2.00000
32 -10.7696 2.00000
33 -10.6594 2.00000
34 -10.5747 2.00000
35 -10.5463 2.00000
36 -10.3833 2.00000
37 -10.3386 2.00000
38 -10.3288 2.00000
39 -10.2752 2.00000
40 -9.7640 2.00000
41 -9.7423 2.00000
42 -9.7104 2.00000
43 -9.6148 2.00000
44 -9.5914 2.00000
45 -9.4605 2.00000
46 -9.4330 2.00000
47 -9.4307 2.00000
48 -9.3641 2.00000
49 -9.3161 2.00000
50 -8.7159 2.00000
51 -8.7037 2.00000
52 -8.6761 2.00000
53 -8.4971 2.00000
54 -8.4919 2.00000
55 -8.4012 2.00000
56 -8.3052 2.00000
57 -8.0814 2.00000
58 -7.9460 2.00000
59 -7.8045 2.00000
60 -7.5823 2.00000
61 -7.5723 2.00000
62 -7.5130 2.00000
63 -7.4812 2.00000
64 -7.3788 2.00000
65 -7.2781 2.00000
66 -7.0879 2.00000
67 -6.9157 2.00000
68 -6.8904 2.00000
69 -6.8482 2.00000
70 -6.8023 2.00000
71 -6.7046 2.00000
72 -6.6620 2.00000
73 -6.5414 2.00000
74 -6.4055 2.00000
75 -6.2363 2.00000
76 -6.0977 2.00000
77 -6.0659 2.00000
78 -6.0087 2.00000
79 -5.9687 2.00000
80 -5.9242 2.00000
81 -5.8878 2.00000
82 -5.8443 2.00000
83 -5.7557 2.00000
84 -5.6766 2.00000
85 -5.6685 2.00000
86 -5.6080 2.00000
87 -5.5287 2.00000
88 -5.4904 2.00000
89 -5.4579 2.00000
90 -5.4242 2.00000
91 -5.4071 2.00000
92 -5.3832 2.00000
93 -5.2965 2.00000
94 -5.2556 2.00000
95 -5.2202 2.00000
96 -5.1632 2.00000
97 -5.0435 2.00000
98 -5.0355 2.00000
99 -4.9941 2.00000
100 -4.9834 2.00000
101 -4.9436 2.00000
102 -4.9386 2.00000
103 -4.9086 2.00000
104 -4.8375 2.00000
105 -4.7706 2.00000
106 -4.7162 2.00000
107 -4.7126 2.00000
108 -4.6728 2.00000
109 -4.5927 2.00000
110 -4.5590 2.00000
111 -4.5430 2.00000
112 -4.5039 2.00000
113 -4.4718 2.00000
114 -4.3734 2.00000
115 -4.3454 2.00000
116 -4.3188 2.00000
117 -4.3023 2.00000
118 -4.2402 2.00000
119 -4.2166 2.00000
120 -4.1085 2.00000
121 -4.0858 2.00000
122 -4.0129 2.00000
123 -3.9791 2.00000
124 -3.9401 2.00000
125 -3.8783 2.00000
126 -3.8643 2.00000
127 -3.8503 2.00000
128 -3.7281 2.00000
129 -3.6839 2.00000
130 -3.5742 2.00000
131 -3.4937 2.00000
132 -3.4348 2.00000
133 -3.3806 2.00000
134 -3.3717 2.00000
135 -3.2945 2.00000
136 -3.2914 2.00000
137 -3.1402 2.00000
138 -3.1232 2.00000
139 -3.1137 2.00000
140 -3.0648 2.00000
141 -2.9375 2.00000
142 -2.9106 2.00000
143 -2.7306 2.00000
144 -2.6633 2.00000
145 -2.3773 2.00000
146 -2.3716 2.00000
147 -2.3651 2.00000
148 -2.2934 2.00000
149 -2.2622 2.00000
150 -2.2303 2.00000
151 -2.1993 2.00000
152 -2.1610 2.00000
153 -2.0793 2.00000
154 -2.0718 2.00000
155 -2.0004 2.00000
156 -1.9645 2.00000
157 -1.9575 2.00000
158 -1.8931 2.00000
159 -1.8791 2.00000
160 -1.7402 2.00000
161 -1.7368 2.00000
162 -1.6330 2.00001
163 -1.0909 1.95477
164 -0.9086 0.73717
165 0.3312 -0.00000
166 0.3437 -0.00000
167 0.8015 -0.00000
168 0.8044 -0.00000
169 1.5013 -0.00000
170 1.5223 -0.00000
171 1.5744 -0.00000
172 1.5794 -0.00000
173 1.5921 -0.00000
174 1.6097 -0.00000
175 1.7425 -0.00000
176 1.7509 -0.00000
177 1.9415 -0.00000
178 1.9561 -0.00000
179 2.1553 -0.00000
180 2.1586 -0.00000
181 2.2118 -0.00000
182 2.2233 -0.00000
183 2.3213 -0.00000
184 2.3279 -0.00000
185 2.3388 -0.00000
186 2.3470 -0.00000
187 2.3675 -0.00000
188 2.3781 -0.00000
189 2.5564 -0.00000
190 2.5666 -0.00000
191 2.5904 -0.00000
192 2.6001 -0.00000
193 2.7626 -0.00000
194 2.7892 -0.00000
195 3.2860 -0.00000
196 3.2921 -0.00000
197 3.3783 -0.00000
198 3.3841 -0.00000
199 3.4513 -0.00000
200 3.4545 -0.00000
201 3.4822 -0.00000
202 3.4854 -0.00000
203 3.5811 -0.00000
204 3.6585 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2104 2.00000
2 -25.1034 2.00000
3 -24.5163 2.00000
4 -24.5095 2.00000
5 -22.2124 2.00000
6 -21.7312 2.00000
7 -21.7223 2.00000
8 -21.6120 2.00000
9 -21.2169 2.00000
10 -21.2164 2.00000
11 -21.2143 2.00000
12 -21.2114 2.00000
13 -21.0365 2.00000
14 -21.0085 2.00000
15 -20.8426 2.00000
16 -20.7559 2.00000
17 -20.7469 2.00000
18 -20.7373 2.00000
19 -20.7274 2.00000
20 -20.7028 2.00000
21 -20.6283 2.00000
22 -20.4574 2.00000
23 -15.5462 2.00000
24 -12.1519 2.00000
25 -12.1223 2.00000
26 -11.5103 2.00000
27 -11.4670 2.00000
28 -10.8675 2.00000
29 -10.8001 2.00000
30 -10.4800 2.00000
31 -10.3960 2.00000
32 -10.3766 2.00000
33 -10.3697 2.00000
34 -10.3010 2.00000
35 -10.2101 2.00000
36 -10.2006 2.00000
37 -10.1822 2.00000
38 -10.1602 2.00000
39 -10.1315 2.00000
40 -10.1009 2.00000
41 -10.0801 2.00000
42 -9.7719 2.00000
43 -9.7169 2.00000
44 -9.6864 2.00000
45 -9.6797 2.00000
46 -9.3863 2.00000
47 -9.3555 2.00000
48 -9.3226 2.00000
49 -9.2220 2.00000
50 -8.8636 2.00000
51 -8.8283 2.00000
52 -8.8125 2.00000
53 -8.7711 2.00000
54 -8.3598 2.00000
55 -8.3073 2.00000
56 -8.3020 2.00000
57 -8.2787 2.00000
58 -8.0326 2.00000
59 -7.9028 2.00000
60 -7.7601 2.00000
61 -7.7463 2.00000
62 -7.5484 2.00000
63 -7.4908 2.00000
64 -7.0959 2.00000
65 -7.0440 2.00000
66 -6.9726 2.00000
67 -6.9372 2.00000
68 -6.9003 2.00000
69 -6.8920 2.00000
70 -6.8827 2.00000
71 -6.8727 2.00000
72 -6.8447 2.00000
73 -6.7877 2.00000
74 -6.7569 2.00000
75 -6.6404 2.00000
76 -6.6311 2.00000
77 -6.5398 2.00000
78 -6.3654 2.00000
79 -6.2341 2.00000
80 -6.1884 2.00000
81 -6.1704 2.00000
82 -6.0391 2.00000
83 -5.9163 2.00000
84 -5.7885 2.00000
85 -5.6716 2.00000
86 -5.6252 2.00000
87 -5.5682 2.00000
88 -5.5627 2.00000
89 -5.4779 2.00000
90 -5.4618 2.00000
91 -5.4573 2.00000
92 -5.4509 2.00000
93 -5.4418 2.00000
94 -5.3967 2.00000
95 -5.3286 2.00000
96 -5.2544 2.00000
97 -5.1613 2.00000
98 -5.0643 2.00000
99 -4.9660 2.00000
100 -4.9307 2.00000
101 -4.9163 2.00000
102 -4.8321 2.00000
103 -4.8284 2.00000
104 -4.7792 2.00000
105 -4.7432 2.00000
106 -4.6544 2.00000
107 -4.6328 2.00000
108 -4.6123 2.00000
109 -4.6009 2.00000
110 -4.5590 2.00000
111 -4.4981 2.00000
112 -4.4605 2.00000
113 -4.4539 2.00000
114 -4.3592 2.00000
115 -4.3142 2.00000
116 -4.2980 2.00000
117 -4.2876 2.00000
118 -4.2309 2.00000
119 -4.2075 2.00000
120 -4.0073 2.00000
121 -3.9371 2.00000
122 -3.6927 2.00000
123 -3.6653 2.00000
124 -3.6495 2.00000
125 -3.6131 2.00000
126 -3.5446 2.00000
127 -3.4822 2.00000
128 -3.4779 2.00000
129 -3.4705 2.00000
130 -3.4642 2.00000
131 -3.4451 2.00000
132 -3.3998 2.00000
133 -3.1933 2.00000
134 -3.1767 2.00000
135 -3.0132 2.00000
136 -2.9880 2.00000
137 -2.8509 2.00000
138 -2.8139 2.00000
139 -2.7388 2.00000
140 -2.7313 2.00000
141 -2.6904 2.00000
142 -2.6729 2.00000
143 -2.3649 2.00000
144 -2.3211 2.00000
145 -2.2908 2.00000
146 -2.2442 2.00000
147 -2.2346 2.00000
148 -2.2146 2.00000
149 -2.1116 2.00000
150 -2.0696 2.00000
151 -2.0235 2.00000
152 -2.0130 2.00000
153 -1.9962 2.00000
154 -1.7062 2.00000
155 -1.6907 2.00000
156 -1.6376 2.00001
157 -1.6311 2.00001
158 -1.6154 2.00002
159 -1.2925 2.03184
160 -1.2828 2.03591
161 -1.1195 2.02188
162 -1.0987 1.97655
163 -1.0385 1.73151
164 -0.8948 0.62750
165 0.3114 -0.00000
166 0.3675 -0.00000
167 0.9161 -0.00000
168 0.9290 -0.00000
169 0.9383 -0.00000
170 0.9475 -0.00000
171 1.0225 -0.00000
172 1.0345 -0.00000
173 1.0477 -0.00000
174 1.0553 -0.00000
175 1.0721 -0.00000
176 1.0812 -0.00000
177 1.1276 -0.00000
178 1.1623 -0.00000
179 1.4639 -0.00000
180 1.4806 -0.00000
181 1.6138 -0.00000
182 1.6630 -0.00000
183 1.7085 -0.00000
184 1.7698 -0.00000
185 1.8063 -0.00000
186 1.8305 -0.00000
187 1.9272 -0.00000
188 1.9494 -0.00000
189 2.0533 -0.00000
190 2.0666 -0.00000
191 2.3214 -0.00000
192 2.4258 -0.00000
193 2.4392 -0.00000
194 2.4459 -0.00000
195 2.4802 -0.00000
196 2.5095 -0.00000
197 2.5671 -0.00000
198 2.6154 -0.00000
199 2.8359 -0.00000
200 2.9208 -0.00000
201 3.0311 -0.00000
202 3.1008 -0.00000
203 3.1075 -0.00000
204 3.1266 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2095 2.00000
2 -25.1048 2.00000
3 -24.5168 2.00000
4 -24.5088 2.00000
5 -22.2123 2.00000
6 -21.5780 2.00000
7 -21.5759 2.00000
8 -21.5729 2.00000
9 -21.5700 2.00000
10 -21.4529 2.00000
11 -21.4237 2.00000
12 -20.8846 2.00000
13 -20.8830 2.00000
14 -20.8715 2.00000
15 -20.8680 2.00000
16 -20.8305 2.00000
17 -20.7781 2.00000
18 -20.7165 2.00000
19 -20.6985 2.00000
20 -20.6376 2.00000
21 -20.6249 2.00000
22 -20.5987 2.00000
23 -15.5457 2.00000
24 -11.6441 2.00000
25 -11.6348 2.00000
26 -11.6193 2.00000
27 -11.6052 2.00000
28 -11.0854 2.00000
29 -11.0602 2.00000
30 -11.0489 2.00000
31 -11.0289 2.00000
32 -10.5907 2.00000
33 -10.4934 2.00000
34 -10.4596 2.00000
35 -10.4557 2.00000
36 -10.1394 2.00000
37 -9.9117 2.00000
38 -9.9031 2.00000
39 -9.8907 2.00000
40 -9.8831 2.00000
41 -9.8816 2.00000
42 -9.8521 2.00000
43 -9.8416 2.00000
44 -9.5391 2.00000
45 -9.4991 2.00000
46 -9.4705 2.00000
47 -9.4570 2.00000
48 -9.4311 2.00000
49 -9.3694 2.00000
50 -9.2811 2.00000
51 -9.2419 2.00000
52 -8.6573 2.00000
53 -8.2836 2.00000
54 -8.2637 2.00000
55 -8.2580 2.00000
56 -8.2516 2.00000
57 -8.2318 2.00000
58 -8.1831 2.00000
59 -7.9457 2.00000
60 -7.7509 2.00000
61 -7.5799 2.00000
62 -7.1480 2.00000
63 -7.0754 2.00000
64 -7.0590 2.00000
65 -7.0321 2.00000
66 -6.9479 2.00000
67 -6.9060 2.00000
68 -6.8850 2.00000
69 -6.8740 2.00000
70 -6.8277 2.00000
71 -6.7865 2.00000
72 -6.7362 2.00000
73 -6.5504 2.00000
74 -6.5076 2.00000
75 -6.4948 2.00000
76 -6.4657 2.00000
77 -6.2134 2.00000
78 -6.1213 2.00000
79 -6.0500 2.00000
80 -5.9817 2.00000
81 -5.8649 2.00000
82 -5.7731 2.00000
83 -5.7391 2.00000
84 -5.6808 2.00000
85 -5.6385 2.00000
86 -5.6148 2.00000
87 -5.5632 2.00000
88 -5.5429 2.00000
89 -5.4652 2.00000
90 -5.3955 2.00000
91 -5.3384 2.00000
92 -5.2714 2.00000
93 -5.2251 2.00000
94 -5.2112 2.00000
95 -5.1986 2.00000
96 -5.1563 2.00000
97 -5.1406 2.00000
98 -5.1315 2.00000
99 -5.1107 2.00000
100 -5.0518 2.00000
101 -4.9760 2.00000
102 -4.8864 2.00000
103 -4.8543 2.00000
104 -4.8049 2.00000
105 -4.7204 2.00000
106 -4.6906 2.00000
107 -4.6367 2.00000
108 -4.5832 2.00000
109 -4.4412 2.00000
110 -4.3722 2.00000
111 -4.3698 2.00000
112 -4.3650 2.00000
113 -4.3552 2.00000
114 -4.2760 2.00000
115 -4.2078 2.00000
116 -4.1873 2.00000
117 -4.1509 2.00000
118 -4.1056 2.00000
119 -4.1006 2.00000
120 -4.0767 2.00000
121 -4.0530 2.00000
122 -4.0438 2.00000
123 -4.0227 2.00000
124 -3.9803 2.00000
125 -3.9701 2.00000
126 -3.8972 2.00000
127 -3.8853 2.00000
128 -3.8324 2.00000
129 -3.7939 2.00000
130 -3.6834 2.00000
131 -3.6740 2.00000
132 -3.6146 2.00000
133 -3.5947 2.00000
134 -3.4976 2.00000
135 -3.3577 2.00000
136 -3.2996 2.00000
137 -3.2787 2.00000
138 -3.2667 2.00000
139 -2.9908 2.00000
140 -2.9817 2.00000
141 -2.9247 2.00000
142 -2.9164 2.00000
143 -2.5867 2.00000
144 -2.5396 2.00000
145 -2.5106 2.00000
146 -2.4713 2.00000
147 -2.4615 2.00000
148 -2.4533 2.00000
149 -2.4327 2.00000
150 -2.4145 2.00000
151 -2.3596 2.00000
152 -2.1922 2.00000
153 -2.0048 2.00000
154 -1.9714 2.00000
155 -1.9467 2.00000
156 -1.8845 2.00000
157 -1.8585 2.00000
158 -1.7824 2.00000
159 -1.7728 2.00000
160 -1.7379 2.00000
161 -1.7240 2.00000
162 -1.6330 2.00001
163 -1.0907 1.95425
164 -0.9059 0.71557
165 1.1001 -0.00000
166 1.1032 -0.00000
167 1.1158 -0.00000
168 1.1185 -0.00000
169 1.1985 -0.00000
170 1.2111 -0.00000
171 1.2252 -0.00000
172 1.2279 -0.00000
173 1.2797 -0.00000
174 1.2932 -0.00000
175 1.3413 -0.00000
176 1.3430 -0.00000
177 1.7204 -0.00000
178 1.7270 -0.00000
179 1.7415 -0.00000
180 1.7432 -0.00000
181 2.0950 -0.00000
182 2.0997 -0.00000
183 2.1104 -0.00000
184 2.1205 -0.00000
185 2.6210 -0.00000
186 2.6265 -0.00000
187 2.6638 -0.00000
188 2.6781 -0.00000
189 2.7328 -0.00000
190 2.7466 -0.00000
191 2.8029 -0.00000
192 2.8577 -0.00000
193 3.0913 -0.00000
194 3.0968 -0.00000
195 3.1019 -0.00000
196 3.1066 -0.00000
197 3.2674 -0.00000
198 3.2977 -0.00000
199 3.2986 -0.00000
200 3.3262 -0.00000
201 3.7121 -0.00000
202 3.7255 -0.00000
203 3.7466 -0.00000
204 3.7581 -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
19.199 26.791 0.001 0.001 0.000 0.003 0.002 0.000
26.791 37.389 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.296 -0.000 -0.000 8.012 -0.001 -0.000
0.001 0.002 -0.000 4.296 -0.000 -0.001 8.012 -0.000
0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.012
0.003 0.004 8.012 -0.001 -0.000 14.950 -0.001 -0.000
0.002 0.003 -0.001 8.012 -0.000 -0.001 14.950 -0.000
0.000 0.000 -0.000 -0.000 8.012 -0.000 -0.000 14.951
total augmentation occupancy for first ion, spin component: 1
5.521 -2.058 -0.006 0.021 -0.002 0.005 -0.005 0.001
-2.058 0.881 -0.014 -0.029 0.001 0.001 0.006 -0.001
-0.006 -0.014 2.980 0.008 0.008 -0.666 0.002 -0.003
0.021 -0.029 0.008 2.891 0.006 0.003 -0.647 -0.002
-0.002 0.001 0.008 0.006 2.855 -0.003 -0.002 -0.633
0.005 0.001 -0.666 0.003 -0.003 0.157 -0.001 0.001
-0.005 0.006 0.002 -0.647 -0.002 -0.001 0.153 0.000
0.001 -0.001 -0.003 -0.002 -0.633 0.001 0.000 0.149
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28770.26562-34245.15799 28223.68444 81.10074 -34.72826 -66.23517
Hartree 33166.53766-27935.75760 32189.07819 56.61326 -31.72804 -51.33000
E(xc) -1327.88603 -1329.34373 -1327.40320 -0.00428 0.14230 -0.17781
Local -66190.66622 57924.37803-64650.22565 -143.30812 60.95378 109.69546
n-local 893.56593 909.64716 908.32927 1.63127 -3.09227 3.54089
augment -23.03322 -22.06176 -22.93541 -0.20237 1.18049 1.42247
Kinetic 4563.14861 4535.62004 4515.88200 2.12759 9.71524 1.34934
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5109992 -18.1191933 -19.0337064 -2.0419079 2.4432542 -1.7348189
in kB -2.6745289 -13.8024259 -14.4990628 -1.5554381 1.8611665 -1.3215107
external PRESSURE = -10.3253392 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.240E+00 0.142E+03 0.268E+01 0.218E+00 -.142E+03 -.316E+01 0.189E-01 0.591E+00 0.474E+00 0.354E-05 0.213E-01 0.177E-02
0.732E-01 0.834E+02 -.215E+01 -.779E-01 -.837E+02 0.184E+01 -.324E-02 0.279E+00 0.305E+00 0.210E-03 0.167E-01 -.227E-02
-.161E+00 0.142E+03 -.230E+01 0.133E+00 -.143E+03 0.281E+01 0.275E-01 0.544E+00 -.500E+00 -.168E-04 0.218E-01 -.146E-02
0.383E+00 0.888E+02 -.815E+00 -.417E+00 -.884E+02 0.763E+00 0.200E-01 -.437E+00 0.650E-01 -.523E-04 0.188E-01 -.385E-02
0.368E+01 -.313E+02 0.556E+02 -.274E+01 0.320E+02 -.571E+02 -.954E+00 -.643E+00 0.153E+01 0.309E-02 -.541E-01 -.248E-01
0.110E+02 -.377E+02 -.330E+02 -.112E+02 0.368E+02 0.346E+02 0.216E+00 0.995E+00 -.162E+01 -.115E-02 -.452E-01 0.265E-02
-.771E+00 0.288E+02 0.899E+00 0.781E+00 -.281E+02 -.164E+01 -.216E-01 -.707E+00 0.750E+00 0.828E-04 0.302E-02 0.202E-02
-.292E+01 0.210E+03 0.519E+02 0.292E+01 -.209E+03 -.534E+02 -.380E-02 -.106E+01 0.147E+01 0.562E-04 0.257E-01 -.282E-02
0.198E+01 0.297E+02 -.817E+00 -.186E+01 -.290E+02 0.153E+01 -.124E+00 -.769E+00 -.738E+00 0.343E-03 0.424E-02 0.140E-02
-.292E+01 0.212E+03 -.505E+02 0.293E+01 -.210E+03 0.519E+02 0.946E-03 -.130E+01 -.145E+01 0.266E-04 0.255E-01 0.345E-03
-.151E+02 -.341E+03 0.150E+02 0.181E+02 0.342E+03 -.141E+02 -.275E+01 -.203E+00 -.912E+00 -.782E-01 -.136E+00 -.731E-01
-.365E+00 0.141E+03 0.293E+01 0.344E+00 -.142E+03 -.327E+01 0.243E-01 0.234E+00 0.351E+00 0.848E-04 0.204E-01 -.130E-03
-.274E+00 0.885E+02 0.911E+00 0.288E+00 -.880E+02 -.848E+00 -.129E-01 -.495E+00 -.743E-01 0.105E-03 0.172E-01 0.453E-02
-.197E+00 0.141E+03 -.363E+01 0.176E+00 -.141E+03 0.389E+01 0.189E-01 0.322E+00 -.269E+00 -.194E-04 0.199E-01 -.169E-03
0.314E+00 0.822E+02 0.245E+01 -.326E+00 -.825E+02 -.208E+01 0.310E-02 0.261E+00 -.353E+00 -.269E-04 0.152E-01 0.160E-02
-.428E+01 -.397E+02 0.357E+02 0.428E+01 0.389E+02 -.372E+02 -.141E-01 0.883E+00 0.157E+01 0.638E-03 -.432E-01 0.118E-03
0.115E+02 -.252E+02 -.431E+02 -.117E+02 0.261E+02 0.452E+02 0.171E+00 -.755E+00 -.227E+01 -.207E-02 -.528E-01 0.242E-01
0.815E-01 0.264E+02 0.137E+01 0.687E-01 -.256E+02 -.179E+01 -.161E+00 -.816E+00 0.399E+00 0.122E-02 -.539E-02 -.825E-02
-.291E+01 0.212E+03 0.508E+02 0.292E+01 -.211E+03 -.522E+02 -.539E-02 -.131E+01 0.146E+01 0.463E-04 0.251E-01 -.606E-03
0.185E+01 0.238E+02 -.241E+01 -.195E+01 -.231E+02 0.279E+01 0.846E-01 -.703E+00 -.352E+00 -.111E-02 -.722E-02 0.461E-02
-.282E+01 0.210E+03 -.522E+02 0.284E+01 -.209E+03 0.537E+02 -.183E-01 -.106E+01 -.156E+01 0.838E-04 0.250E-01 0.295E-02
-.156E+00 0.142E+03 0.258E+01 0.144E+00 -.143E+03 -.309E+01 0.136E-01 0.539E+00 0.511E+00 0.516E-04 0.214E-01 0.171E-02
-.198E-01 0.842E+02 -.192E+01 0.159E-01 -.845E+02 0.163E+01 0.121E-01 0.213E+00 0.241E+00 -.205E-03 0.164E-01 -.247E-02
-.352E+00 0.142E+03 -.233E+01 0.315E+00 -.143E+03 0.284E+01 0.398E-01 0.565E+00 -.501E+00 0.363E-05 0.217E-01 -.147E-02
-.209E+00 0.887E+02 -.763E+00 0.268E+00 -.882E+02 0.702E+00 -.456E-01 -.438E+00 0.685E-01 0.121E-03 0.184E-01 -.392E-02
-.374E+01 -.196E+01 0.541E+02 0.383E+01 0.189E+01 -.562E+02 -.769E-01 0.102E+00 0.211E+01 -.283E-02 -.609E-01 -.299E-01
-.759E+01 -.414E+02 -.383E+02 0.740E+01 0.406E+02 0.398E+02 0.140E+00 0.940E+00 -.149E+01 0.124E-02 -.489E-01 0.252E-03
0.534E+00 0.321E+02 0.302E+00 -.586E+00 -.312E+02 -.123E+01 0.661E-01 -.963E+00 0.947E+00 -.208E-03 0.365E-02 0.184E-02
-.279E+01 0.210E+03 0.517E+02 0.280E+01 -.209E+03 -.532E+02 -.840E-02 -.105E+01 0.152E+01 0.629E-04 0.257E-01 -.283E-02
-.121E+01 0.295E+02 -.205E+01 0.127E+01 -.288E+02 0.277E+01 -.558E-01 -.685E+00 -.716E+00 -.488E-04 0.408E-02 0.124E-02
-.289E+01 0.212E+03 -.505E+02 0.289E+01 -.210E+03 0.520E+02 0.366E-02 -.129E+01 -.143E+01 0.872E-04 0.256E-01 0.328E-03
-.202E+00 0.142E+03 0.321E+01 0.171E+00 -.142E+03 -.349E+01 0.276E-01 0.245E+00 0.299E+00 -.485E-04 0.203E-01 -.616E-04
0.312E+00 0.889E+02 0.113E+01 -.301E+00 -.884E+02 -.103E+01 -.116E-01 -.438E+00 -.113E+00 -.255E-04 0.173E-01 0.463E-02
-.285E+00 0.141E+03 -.338E+01 0.268E+00 -.141E+03 0.367E+01 0.209E-01 0.316E+00 -.303E+00 0.577E-05 0.198E-01 -.163E-03
-.381E+00 0.835E+02 0.215E+01 0.390E+00 -.838E+02 -.180E+01 0.494E-02 0.275E+00 -.321E+00 -.410E-04 0.151E-01 0.181E-02
0.113E+02 -.337E+02 0.345E+02 -.115E+02 0.328E+02 -.361E+02 0.273E+00 0.103E+01 0.154E+01 -.143E-02 -.450E-01 0.203E-02
-.463E+01 -.885E+00 -.472E+02 0.467E+01 0.777E+00 0.497E+02 -.397E-01 0.268E+00 -.263E+01 0.363E-02 -.604E-01 0.292E-01
0.805E+00 0.302E+02 0.481E+00 -.807E+00 -.295E+02 -.840E+00 0.131E-01 -.667E+00 0.359E+00 -.897E-03 -.748E-02 -.862E-02
-.289E+01 0.213E+03 0.508E+02 0.289E+01 -.211E+03 -.522E+02 0.182E-02 -.133E+01 0.145E+01 0.169E-04 0.251E-01 -.631E-03
-.205E+01 0.283E+02 -.289E+00 0.199E+01 -.277E+02 0.598E+00 0.836E-01 -.566E+00 -.291E+00 0.837E-03 -.856E-02 0.511E-02
-.284E+01 0.211E+03 -.522E+02 0.284E+01 -.209E+03 0.537E+02 -.306E-02 -.108E+01 -.151E+01 0.549E-04 0.251E-01 0.300E-02
0.160E+02 -.349E+03 -.248E+02 -.180E+02 0.349E+03 0.233E+02 0.208E+01 -.289E-01 0.127E+01 0.591E-01 -.117E+00 0.961E-01
-.179E+02 -.187E+03 0.127E+02 0.200E+02 0.183E+03 0.602E+01 -.206E+01 0.493E+01 -.188E+02 -.287E-01 -.201E+00 -.694E-01
0.783E+00 -.445E+03 -.315E+01 0.214E+02 0.467E+03 0.965E+01 -.222E+02 -.216E+02 -.649E+01 0.209E-03 -.116E+00 0.298E-02
0.260E+02 0.622E+03 0.502E+02 -.497E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.624E+01 0.371E-03 0.408E-01 -.135E-02
0.262E+02 0.624E+03 -.501E+02 -.501E+02 -.645E+03 0.566E+02 0.239E+02 0.209E+02 -.648E+01 0.292E-03 0.384E-01 -.111E-02
-.330E+01 -.430E+03 0.121E+02 0.263E+02 0.450E+03 -.185E+02 -.230E+02 -.206E+02 0.639E+01 -.627E-03 -.113E+00 0.544E-03
-.250E+02 -.351E+03 -.809E+02 0.590E+02 0.357E+03 0.727E+02 -.341E+02 -.576E+01 0.820E+01 -.220E-01 -.144E+00 0.451E-01
0.263E+02 0.624E+03 0.504E+02 -.502E+02 -.645E+03 -.568E+02 0.239E+02 0.209E+02 0.638E+01 0.229E-03 0.382E-01 -.673E-04
0.259E+02 0.619E+03 -.504E+02 -.496E+02 -.640E+03 0.563E+02 0.237E+02 0.206E+02 -.594E+01 0.377E-03 0.404E-01 0.255E-02
0.380E+02 -.306E+03 0.443E+02 -.638E+02 0.305E+03 -.211E+02 0.258E+02 0.918E+00 -.231E+02 0.164E-01 -.149E+00 -.363E-01
-.478E+02 -.440E+03 -.209E+02 0.699E+02 0.461E+03 0.268E+02 -.221E+02 -.213E+02 -.591E+01 0.463E-02 -.121E+00 -.111E-02
0.259E+02 0.621E+03 0.502E+02 -.496E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.619E+01 0.446E-03 0.408E-01 -.136E-02
0.262E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.210E+02 -.645E+01 0.324E-03 0.386E-01 -.108E-02
-.448E+02 -.449E+03 0.722E+01 0.672E+02 0.470E+03 -.134E+02 -.223E+02 -.209E+02 0.620E+01 0.411E-02 -.110E+00 -.235E-02
0.771E+00 -.201E+03 -.158E+02 -.208E+01 0.197E+03 -.102E+01 0.120E+01 0.425E+01 0.168E+02 0.387E-01 -.194E+00 0.665E-01
0.262E+02 0.624E+03 0.506E+02 -.500E+02 -.645E+03 -.570E+02 0.239E+02 0.209E+02 0.638E+01 0.314E-03 0.381E-01 -.651E-04
0.261E+02 0.620E+03 -.505E+02 -.497E+02 -.641E+03 0.564E+02 0.237E+02 0.207E+02 -.599E+01 0.344E-03 0.405E-01 0.255E-02
0.401E+02 -.851E+02 0.314E+02 -.452E+02 0.860E+02 -.359E+02 0.510E+01 -.892E+00 0.449E+01 0.166E-02 -.181E-01 0.142E-02
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.840E+00 -.466E+01 0.667E-03 0.653E-02 0.492E-03
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.883E+00 0.470E+01 0.578E-03 0.607E-02 -.578E-03
0.421E+02 -.862E+02 -.283E+02 -.473E+02 0.874E+02 0.327E+02 0.516E+01 -.114E+01 -.443E+01 0.114E-02 -.184E-01 -.130E-02
0.492E+02 -.115E+03 -.827E+01 -.554E+02 0.120E+03 0.671E+01 0.613E+01 -.526E+01 0.156E+01 -.120E-03 -.238E-01 0.618E-02
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.875E+00 -.470E+01 0.580E-03 0.605E-02 0.365E-03
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.876E+00 0.465E+01 0.462E-03 0.652E-02 -.130E-03
-.324E+02 -.120E+03 0.264E+02 0.375E+02 0.126E+03 -.269E+02 -.516E+01 -.611E+01 0.517E+00 -.596E-03 -.280E-01 -.446E-02
0.376E+02 -.826E+02 0.296E+02 -.428E+02 0.836E+02 -.340E+02 0.516E+01 -.964E+00 0.437E+01 0.170E-02 -.190E-01 0.101E-02
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.862E+00 -.467E+01 0.672E-03 0.653E-02 0.512E-03
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.875E+00 0.470E+01 0.601E-03 0.608E-02 -.593E-03
0.349E+02 -.855E+02 -.327E+02 -.400E+02 0.865E+02 0.372E+02 0.506E+01 -.101E+01 -.443E+01 0.181E-02 -.183E-01 -.111E-02
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.873E+00 -.470E+01 0.585E-03 0.605E-02 0.371E-03
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.856E+00 0.466E+01 0.562E-03 0.653E-02 -.200E-03
0.599E+01 -.464E+02 -.185E+01 -.450E+01 0.375E+02 -.604E+00 -.130E+01 0.801E+01 0.206E+01 -.230E-01 0.293E-01 0.291E-01
0.193E+02 -.480E+03 -.309E+02 -.226E+02 0.492E+03 0.337E+02 0.367E+01 -.117E+02 -.324E+01 -.772E-01 -.146E+00 0.881E-01
-.215E+03 -.754E+03 -.734E+02 0.257E+03 0.768E+03 0.665E+02 -.426E+02 -.143E+02 0.669E+01 0.956E-01 -.139E+00 0.820E-01
-.460E+01 -.758E+03 0.350E+03 0.111E+02 0.778E+03 -.395E+03 -.634E+01 -.193E+02 0.449E+02 -.709E-01 -.158E+00 -.140E+00
0.497E+02 -.780E+03 -.333E+03 -.604E+02 0.797E+03 0.376E+03 0.106E+02 -.167E+02 -.438E+02 0.229E-01 -.103E+00 0.127E+00
0.199E+03 -.743E+03 0.382E+02 -.240E+03 0.755E+03 -.300E+02 0.402E+02 -.118E+02 -.804E+01 -.837E-01 -.138E+00 -.385E-01
0.917E+02 -.863E+03 -.127E+03 -.985E+02 0.913E+03 0.138E+03 0.610E+01 -.486E+02 -.976E+01 -.789E-01 0.122E+00 0.117E+00
-.168E+03 -.824E+03 0.220E+03 0.171E+03 0.830E+03 -.223E+03 -.310E+01 -.742E+01 0.370E+01 0.696E-01 0.798E-01 -.107E+00
-----------------------------------------------------------------------------------------------
-.768E+02 0.552E+02 0.224E+02 0.000E+00 0.682E-12 0.853E-13 0.769E+02 -.537E+02 -.226E+02 -.137E+00 -.153E+01 0.192E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50128 7.77716 0.68289 -0.002836 0.023764 -0.001182
6.50403 9.75598 4.82106 -0.007852 0.002621 -0.007423
0.75380 7.77544 2.09271 0.000096 0.009178 0.004672
0.75556 9.70597 3.44586 -0.013966 0.011177 0.009369
6.56004 13.70418 4.73303 -0.007655 -0.006630 0.025070
0.79001 13.61061 3.32813 0.042952 0.009294 0.007322
6.51377 11.62155 0.69688 -0.012017 -0.035184 0.015465
6.47622 5.80696 4.79239 0.002113 -0.001858 -0.001844
0.76191 11.61175 2.09136 -0.002426 -0.035269 -0.026137
0.72770 5.78796 3.40200 0.008083 -0.001731 0.005723
2.58725 16.66364 5.65846 0.147188 0.268047 -0.094396
6.50449 7.79189 6.11772 0.002645 0.009064 0.003925
6.50754 9.71809 10.17614 0.001459 0.005302 -0.006917
0.75819 7.80617 7.51930 -0.002304 -0.010048 -0.009291
0.76209 9.78776 8.80130 -0.009283 -0.022805 0.016499
6.51852 13.62069 10.28183 -0.016603 0.007169 0.025665
0.77797 13.71500 8.93120 0.011326 0.132359 -0.086769
6.51416 11.75232 6.10000 -0.010043 0.000890 -0.024056
6.47569 5.78575 10.21626 0.001658 0.002696 -0.006329
0.76020 11.78453 7.51402 -0.013213 -0.010902 0.025034
0.72925 5.80889 8.82997 0.002994 0.004230 -0.002896
2.66891 7.77556 0.68263 0.001573 0.000860 0.003235
2.67187 9.76265 4.82065 0.007939 -0.043905 -0.048925
4.58452 7.77603 2.09223 0.002293 0.019138 0.006641
4.58882 9.70793 3.44507 0.013445 0.018528 0.004024
2.71179 13.67462 4.70303 0.008344 -0.031173 0.013244
4.64791 13.63043 3.34052 -0.044718 0.029889 0.019115
2.68429 11.60264 0.72019 0.014724 -0.009614 0.020126
2.64431 5.80424 4.79078 0.002095 0.001739 -0.006305
4.60768 11.62111 2.09829 0.003304 -0.009923 0.006557
4.56036 5.78936 3.40254 0.002146 0.003979 0.000999
2.67139 7.79409 6.11281 -0.003455 -0.010341 0.012996
2.67592 9.71479 10.17984 -0.000672 0.002748 -0.003103
4.58632 7.79879 7.51631 0.003307 -0.005647 -0.011960
4.58995 9.77352 8.80164 0.013075 -0.015796 0.024137
2.67866 13.59146 10.31627 0.033371 0.036953 -0.009088
4.57840 13.67398 8.92783 0.001642 0.099073 -0.062864
2.67337 11.74943 6.10345 0.010168 0.025460 -0.009268
2.64417 5.78496 10.21720 0.001186 -0.003738 -0.006332
4.59236 11.75923 7.50385 0.022512 0.015487 0.023293
4.55972 5.80574 8.82926 -0.001342 -0.001134 0.005716
4.62209 16.71347 8.01101 0.066436 0.196644 -0.188395
2.70096 15.02325 5.64216 0.086579 -0.024261 -0.095423
0.85240 14.93416 2.29450 -0.003616 -0.013728 0.022088
2.55993 4.50661 5.86498 -0.002286 0.008002 0.002162
0.64160 4.47981 2.34037 0.000974 0.002484 0.001909
2.77878 14.91074 0.51225 0.012974 -0.005652 -0.002450
0.96575 15.16360 8.15069 -0.028667 -0.139327 0.084413
2.55846 4.48037 0.44543 -0.000498 -0.003013 -0.001142
0.64429 4.52153 7.74355 -0.001641 0.003019 0.001116
6.54731 15.03455 5.70913 0.018785 0.040929 0.007490
4.70771 14.93917 2.29102 0.018847 -0.010465 0.030111
6.39014 4.51057 5.86784 0.001561 -0.001947 -0.000806
4.47545 4.48228 2.33984 0.000892 -0.001680 0.003184
6.60235 14.93640 0.48640 0.025264 0.014551 -0.022698
4.56021 15.07103 8.05632 -0.072724 -0.032082 -0.005140
6.39052 4.48120 0.44466 0.001102 0.003179 -0.003709
4.47521 4.51630 7.74562 -0.000479 0.000106 0.000227
0.08801 15.02929 1.64107 -0.022571 0.027061 -0.018466
7.15084 4.42388 6.51906 0.003681 -0.003047 0.001384
1.40031 4.38788 1.68918 0.003182 -0.002355 0.000485
2.00991 15.04087 1.15270 -0.010714 0.003779 0.009692
0.21595 15.76517 7.97687 -0.068231 0.035316 0.007229
7.14914 4.39030 1.09633 0.001130 -0.003425 -0.000227
1.40584 4.42954 7.09396 0.003758 0.000354 0.001264
7.19757 15.76621 5.62088 -0.060558 -0.027568 -0.030913
3.93130 15.04437 1.65167 -0.005803 0.003796 0.001684
3.31997 4.41705 6.51631 0.003899 0.003613 -0.000216
5.23376 4.39153 1.68796 0.001923 -0.004747 0.000014
5.83682 15.04968 1.13788 -0.013812 0.001514 0.004385
3.31710 4.38989 1.09690 0.003149 -0.003280 0.000463
5.23632 4.42722 7.09500 0.004166 -0.001452 0.000477
3.33073 18.92840 7.10662 0.170158 -0.870948 -0.355809
3.59206 17.36057 6.82369 0.368888 -0.230701 -0.335476
6.16753 17.08481 7.80564 0.097270 -0.007512 -0.025576
2.77097 17.20195 4.17732 0.119572 -0.124221 -0.150063
4.27404 17.22222 9.48598 -0.075569 -0.003100 -0.149035
1.01785 16.92971 5.93389 -0.134621 0.074958 0.113369
3.18844 19.82797 7.32884 -0.741648 1.906182 1.025137
4.53212 18.85015 5.58435 0.015991 -1.294924 0.213518
-----------------------------------------------------------------------------------
total drift: 0.008126 0.015384 -0.004808
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3072420950 eV
energy without entropy= -444.2700191337 energy(sigma->0) = -444.29483444
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.725 0.923 0.056 1.704
2 0.724 0.925 0.061 1.709
3 0.725 0.924 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.922 0.166 1.793
6 0.711 0.925 0.153 1.789
7 0.726 0.937 0.059 1.722
8 0.706 0.915 0.148 1.770
9 0.726 0.940 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.626 0.950 0.482 2.058
12 0.725 0.925 0.057 1.708
13 0.723 0.929 0.062 1.714
14 0.725 0.923 0.057 1.705
15 0.724 0.921 0.060 1.705
16 0.711 0.924 0.152 1.787
17 0.705 0.922 0.164 1.791
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.916 0.055 1.697
21 0.706 0.914 0.149 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.725 0.924 0.057 1.705
25 0.723 0.930 0.062 1.715
26 0.705 0.916 0.169 1.790
27 0.711 0.919 0.152 1.782
28 0.726 0.941 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.710 0.929 0.154 1.793
37 0.704 0.916 0.168 1.787
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.946 0.480 2.049
43 1.238 2.968 0.005 4.212
44 1.247 2.935 0.009 4.192
45 1.247 2.933 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.245 2.940 0.010 4.195
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.936 0.009 4.192
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.237 2.968 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.008 0.001 0.154
74 1.000 2.086 0.007 3.092
75 1.473 3.754 0.005 5.232
76 1.475 3.751 0.006 5.231
77 1.475 3.747 0.006 5.228
78 1.471 3.757 0.005 5.234
79 1.471 3.765 0.008 5.244
80 1.496 3.576 0.001 5.073
--------------------------------------------------
tot 61.84 110.38 5.01 177.23
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 791.925
User time (sec): 789.786
System time (sec): 2.140
Elapsed time (sec): 792.112
Maximum memory used (kb): 1573760.
Average memory used (kb): N/A
Minor page faults: 169672
Major page faults: 0
Voluntary context switches: 9020