./iterations/neb0_image09_iter61_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 21:50:39
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 0.850 0.308 0.063- 13 2.36 3 2.38 19 2.38 24 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.862 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.105 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.38
7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.37 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.34 28 2.36 7 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.659 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.310 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.544 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.691- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.386 0.444- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.62 6 2.38 38 2.38 27 2.38
27 0.610 0.541 0.310- 52 1.67 30 2.38 26 2.38 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 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 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.600 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.351 0.464 0.561- 23 2.36 40 2.38 26 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.587 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.69
43 0.340 0.592 0.525- 26 1.62 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.111 0.604 0.779- 63 1.01 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.876 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.592 0.597 0.745- 37 1.63 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.114 0.626 0.700- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.948 0.623 0.529- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.434 0.754 0.656- 79 0.96
74 0.440 0.689 0.648- 42 1.69 11 1.73
75 0.783 0.682 0.718- 42 1.60
76 0.265 0.684 0.394- 11 1.62
77 0.548 0.679 0.887- 42 1.60
78 0.140 0.661 0.584- 11 1.79
79 0.437 0.792 0.659- 73 0.96
80 0.554 0.660 0.451- 11 1.69
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)
0.849703060 0.307869820 0.062645520
0.850189830 0.385214350 0.444520620
0.099635360 0.307591300 0.192767660
0.100072780 0.383585450 0.318197270
0.861542770 0.542431170 0.439338550
0.104629240 0.537958500 0.304720320
0.849460830 0.458855570 0.065735520
0.845900550 0.229901300 0.442320920
0.100091120 0.458713250 0.193136870
0.095683360 0.229136400 0.313700850
0.353839360 0.659349970 0.517055860
0.850100070 0.308124360 0.565186780
0.850122050 0.384427670 0.938390320
0.100112560 0.309575680 0.694487700
0.100831320 0.388291300 0.812270270
0.851851510 0.537756170 0.951253990
0.103369860 0.543601820 0.820899550
0.851185590 0.464305210 0.560817380
0.846050890 0.229218390 0.942604690
0.101413580 0.466970990 0.690681660
0.096317860 0.230444110 0.814908600
0.349491180 0.307857870 0.062690660
0.350022620 0.385502870 0.444472970
0.599529070 0.308038170 0.192679700
0.600158180 0.383998610 0.318532440
0.353942110 0.541308830 0.435058420
0.609666280 0.541118530 0.310137760
0.353222560 0.458691900 0.068383820
0.345586390 0.229869820 0.442154510
0.603286860 0.460486340 0.197568920
0.595781570 0.229548120 0.313884670
0.349199630 0.308269980 0.564384680
0.350575580 0.384612150 0.939520120
0.599218700 0.308704650 0.693536790
0.599883720 0.386860780 0.812241640
0.353563700 0.536962540 0.953670090
0.600272310 0.541588640 0.819327690
0.351341440 0.464292120 0.560588190
0.346230780 0.229207020 0.942775080
0.600830780 0.465143290 0.691072390
0.595991310 0.229942300 0.814593120
0.587319520 0.663048070 0.746269480
0.340412150 0.592158120 0.524936250
0.112823370 0.589608040 0.208319210
0.334888810 0.178339490 0.540493110
0.084625880 0.177410500 0.215929330
0.363974050 0.589205230 0.047103020
0.110908090 0.604402490 0.779438170
0.334863810 0.177702410 0.041098010
0.084962420 0.179878170 0.713938940
0.875510250 0.590629760 0.538978980
0.617420620 0.591183930 0.209410150
0.834671850 0.178421490 0.540792250
0.585009530 0.177908930 0.215836670
0.861157070 0.590068640 0.044694960
0.592076640 0.597230760 0.744840880
0.834878310 0.177690320 0.040890770
0.584891170 0.179101220 0.714380570
0.012115880 0.594179010 0.149032920
0.933796350 0.175229770 0.601035200
0.183616360 0.173837840 0.155819160
0.263444400 0.594231220 0.106764320
0.113778630 0.625600390 0.700425100
0.933896450 0.174004420 0.100950530
0.184512730 0.175999390 0.654237120
0.947547530 0.622707970 0.529020920
0.514558100 0.595680010 0.152031700
0.434023110 0.174782860 0.600552690
0.684004900 0.174323370 0.155713310
0.761685570 0.594773000 0.105869240
0.433870850 0.174156850 0.101213020
0.684189700 0.175500630 0.654368590
0.433839180 0.754296080 0.656188930
0.439876440 0.688781220 0.647566300
0.782621520 0.681575750 0.717881970
0.265484160 0.683788430 0.393644800
0.547644000 0.678643110 0.886804940
0.140052600 0.660898620 0.584478170
0.437124300 0.792299850 0.659013780
0.554068040 0.659829650 0.451373380
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)
0.84970306 0.30786982 0.06264552
0.85018983 0.38521435 0.44452062
0.09963536 0.30759130 0.19276766
0.10007278 0.38358545 0.31819727
0.86154277 0.54243117 0.43933855
0.10462924 0.53795850 0.30472032
0.84946083 0.45885557 0.06573552
0.84590055 0.22990130 0.44232092
0.10009112 0.45871325 0.19313687
0.09568336 0.22913640 0.31370085
0.35383936 0.65934997 0.51705586
0.85010007 0.30812436 0.56518678
0.85012205 0.38442767 0.93839032
0.10011256 0.30957568 0.69448770
0.10083132 0.38829130 0.81227027
0.85185151 0.53775617 0.95125399
0.10336986 0.54360182 0.82089955
0.85118559 0.46430521 0.56081738
0.84605089 0.22921839 0.94260469
0.10141358 0.46697099 0.69068166
0.09631786 0.23044411 0.81490860
0.34949118 0.30785787 0.06269066
0.35002262 0.38550287 0.44447297
0.59952907 0.30803817 0.19267970
0.60015818 0.38399861 0.31853244
0.35394211 0.54130883 0.43505842
0.60966628 0.54111853 0.31013776
0.35322256 0.45869190 0.06838382
0.34558639 0.22986982 0.44215451
0.60328686 0.46048634 0.19756892
0.59578157 0.22954812 0.31388467
0.34919963 0.30826998 0.56438468
0.35057558 0.38461215 0.93952012
0.59921870 0.30870465 0.69353679
0.59988372 0.38686078 0.81224164
0.35356370 0.53696254 0.95367009
0.60027231 0.54158864 0.81932769
0.35134144 0.46429212 0.56058819
0.34623078 0.22920702 0.94277508
0.60083078 0.46514329 0.69107239
0.59599131 0.22994230 0.81459312
0.58731952 0.66304807 0.74626948
0.34041215 0.59215812 0.52493625
0.11282337 0.58960804 0.20831921
0.33488881 0.17833949 0.54049311
0.08462588 0.17741050 0.21592933
0.36397405 0.58920523 0.04710302
0.11090809 0.60440249 0.77943817
0.33486381 0.17770241 0.04109801
0.08496242 0.17987817 0.71393894
0.87551025 0.59062976 0.53897898
0.61742062 0.59118393 0.20941015
0.83467185 0.17842149 0.54079225
0.58500953 0.17790893 0.21583667
0.86115707 0.59006864 0.04469496
0.59207664 0.59723076 0.74484088
0.83487831 0.17769032 0.04089077
0.58489117 0.17910122 0.71438057
0.01211588 0.59417901 0.14903292
0.93379635 0.17522977 0.60103520
0.18361636 0.17383784 0.15581916
0.26344440 0.59423122 0.10676432
0.11377863 0.62560039 0.70042510
0.93389645 0.17400442 0.10095053
0.18451273 0.17599939 0.65423712
0.94754753 0.62270797 0.52902092
0.51455810 0.59568001 0.15203170
0.43402311 0.17478286 0.60055269
0.68400490 0.17432337 0.15571331
0.76168557 0.59477300 0.10586924
0.43387085 0.17415685 0.10121302
0.68418970 0.17550063 0.65436859
0.43383918 0.75429608 0.65618893
0.43987644 0.68878122 0.64756630
0.78262152 0.68157575 0.71788197
0.26548416 0.68378843 0.39364480
0.54764400 0.67864311 0.88680494
0.14005260 0.66089862 0.58447817
0.43712430 0.79229985 0.65901378
0.55406804 0.65982965 0.45137338
position of ions in cartesian coordinates (Angst):
6.51135952 7.79717264 0.67890579
6.51508969 9.75601567 4.81738553
0.76351573 7.79011878 2.08907325
0.76686772 9.71476182 3.44838655
6.60208840 13.73772030 4.76122609
0.80178433 13.62444456 3.30233334
6.50950329 11.62106794 0.71239292
6.48222050 5.82252630 4.79354681
0.76700826 11.61746351 2.09307448
0.73323116 5.80315429 3.39965767
2.71150640 16.69882921 5.60346879
6.51440185 7.80361917 6.12507608
6.51457028 9.73609206 10.16957988
0.76717256 7.84037559 7.52634377
0.77268049 9.83394312 8.80278411
6.52782331 13.61932031 10.30898682
0.79213357 13.76736841 8.89630186
6.52272029 11.75908661 6.07772376
6.48337258 5.80523079 10.21525210
0.77714240 11.82660069 7.48509673
0.73809339 5.83627362 8.83137637
2.67818586 7.79686999 0.67939498
2.68225834 9.76332279 4.81686914
4.59425122 7.80143630 2.08812001
4.59907215 9.72522560 3.45201887
2.71229378 13.70929569 4.71484121
4.67193367 13.70447611 3.36104354
2.70677980 11.61692280 0.74109324
2.64826307 5.82172904 4.79174339
4.62304754 11.66236914 2.14110575
4.56553375 5.81358160 3.40164978
2.67595168 7.80730717 6.11638352
2.68649573 9.74076423 10.18182382
4.59187282 7.81831571 7.51603851
4.59696893 9.79771349 8.80247384
2.70939399 13.59922068 10.33517072
4.59994674 13.71638221 8.87926720
2.69236459 11.75875509 6.07523997
2.65320109 5.80494283 10.21709866
4.60422635 11.78031199 7.48933117
4.56714101 5.82356468 8.82795744
4.50068821 16.79248803 8.08751638
2.60861235 14.99711498 5.68887062
0.86457677 14.93253114 2.25760944
2.56628644 4.51666159 5.85746436
0.64849658 4.49313381 2.34008229
2.78916954 14.92232950 0.51046767
0.84989978 15.30721834 8.44697410
2.56609486 4.50052678 0.44538982
0.65107552 4.55563051 7.73714192
6.70912260 14.95840743 5.84105534
4.73135595 14.97244245 2.26943224
6.39617385 4.51873834 5.86070622
4.48298653 4.50575714 2.33907811
6.59913274 14.94419639 0.48437090
4.53714250 15.12558567 8.07203428
6.39775598 4.50022058 0.44314391
4.48207952 4.53595332 7.74192798
0.09284520 15.04829644 1.61510850
7.15577481 4.43790420 6.51357473
1.40707053 4.40265190 1.68865275
2.01880078 15.04961872 1.15703269
0.87189702 15.84408060 7.59068892
7.15654189 4.40687074 1.09402714
1.41393950 4.45739575 7.09013777
7.26115148 15.77082659 5.73313726
3.94311018 15.08631107 1.64760706
3.32596249 4.42658567 6.50834565
5.24159795 4.41494853 1.68750563
5.83687269 15.06333995 1.14733248
3.32479571 4.41073121 1.09687181
5.24301409 4.44476406 7.09156255
3.32455302 19.10345338 7.11129004
3.37081715 17.44421093 7.01784436
5.99730697 17.26172376 7.77987356
2.03443167 17.31776254 4.26603105
4.19665074 17.18745113 9.61053570
1.07323708 16.73805063 6.33414189
3.34972722 20.06594446 7.14190368
4.24587880 16.71097768 4.89165068
--------------------------------------------------------------------------------------------------------
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 810208. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9193. 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 2348
Maximum index for augmentation-charges 4212 (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) : 0.2096444E+04 (-0.1161097E+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 = 24073.53307564
-Hartree energ DENC = -38248.24614548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21185100
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00504350
eigenvalues EBANDS = -539.14712316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.44405438 eV
energy without entropy = 2096.43901087 energy(sigma->0) = 2096.44237321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2237190E+04 (-0.2145906E+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 = 24073.53307564
-Hartree energ DENC = -38248.24614548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21185100
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02035183
eigenvalues EBANDS = -2776.35275431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.74626844 eV
energy without entropy = -140.76662027 energy(sigma->0) = -140.75305238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3255136E+03 (-0.3220493E+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 = 24073.53307564
-Hartree energ DENC = -38248.24614548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21185100
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01495669
eigenvalues EBANDS = -3101.83109256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.25991521 eV
energy without entropy = -466.24495852 energy(sigma->0) = -466.25492965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1292674E+02 (-0.1287499E+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 = 24073.53307564
-Hartree energ DENC = -38248.24614548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21185100
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01646103
eigenvalues EBANDS = -3114.75632705
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.18665404 eV
energy without entropy = -479.17019301 energy(sigma->0) = -479.18116703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4737675E+00 (-0.4735218E+00)
number of electron 325.9999820 magnetization
augmentation part 12.2031665 magnetization
Broyden mixing:
rms(total) = 0.42685E+01 rms(broyden)= 0.42652E+01
rms(prec ) = 0.44516E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38248.24614548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21185100
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01648995
eigenvalues EBANDS = -3115.23006567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.66042158 eV
energy without entropy = -479.64393163 energy(sigma->0) = -479.65492493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3255305E+02 (-0.1427414E+02)
number of electron 325.9999839 magnetization
augmentation part 9.4527783 magnetization
Broyden mixing:
rms(total) = 0.27133E+01 rms(broyden)= 0.27114E+01
rms(prec ) = 0.27747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9074
0.9074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38653.58329109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.43369536
PAW double counting = 19891.43121743 -19222.44020124
entropy T*S EENTRO = 0.01269264
eigenvalues EBANDS = -2697.37643101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.10736806 eV
energy without entropy = -447.12006070 energy(sigma->0) = -447.11159894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2013310E+01 (-0.7639152E+01)
number of electron 325.9999855 magnetization
augmentation part 9.1023548 magnetization
Broyden mixing:
rms(total) = 0.13675E+01 rms(broyden)= 0.13656E+01
rms(prec ) = 0.14343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9928
1.1935 0.7921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38709.93291571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.46670001
PAW double counting = 26859.96133758 -26191.02178465
entropy T*S EENTRO = -0.01560880
eigenvalues EBANDS = -2646.99335650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.12067823 eV
energy without entropy = -449.10506943 energy(sigma->0) = -449.11547529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.2904052E+01 (-0.8056754E+00)
number of electron 325.9999845 magnetization
augmentation part 9.0976940 magnetization
Broyden mixing:
rms(total) = 0.83571E+00 rms(broyden)= 0.83415E+00
rms(prec ) = 0.88338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0586
1.4844 1.1453 0.5462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38717.74629212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.99607381
PAW double counting = 30782.35277241 -30112.98601860
entropy T*S EENTRO = -0.02629622
eigenvalues EBANDS = -2639.22181580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21662667 eV
energy without entropy = -446.19033045 energy(sigma->0) = -446.20786127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5600075E+00 (-0.1330289E+01)
number of electron 325.9999850 magnetization
augmentation part 9.4064146 magnetization
Broyden mixing:
rms(total) = 0.47007E+00 rms(broyden)= 0.46738E+00
rms(prec ) = 0.54553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
2.1750 0.9657 0.9657 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38737.97410952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.77408154
PAW double counting = 33195.31093597 -32525.82953594
entropy T*S EENTRO = -0.00778156
eigenvalues EBANDS = -2621.46517452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.77663419 eV
energy without entropy = -446.76885263 energy(sigma->0) = -446.77404034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.7403653E+00 (-0.5772900E-01)
number of electron 325.9999845 magnetization
augmentation part 9.1907681 magnetization
Broyden mixing:
rms(total) = 0.37502E+00 rms(broyden)= 0.37265E+00
rms(prec ) = 0.41533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
2.2399 1.0898 1.0898 0.8353 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38763.54713584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45862297
PAW double counting = 34901.21438341 -34231.97875721
entropy T*S EENTRO = -0.04606140
eigenvalues EBANDS = -2597.55227062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.03626885 eV
energy without entropy = -445.99020745 energy(sigma->0) = -446.02091505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1603553E+00 (-0.3215250E+00)
number of electron 325.9999852 magnetization
augmentation part 9.3181605 magnetization
Broyden mixing:
rms(total) = 0.41667E+00 rms(broyden)= 0.41407E+00
rms(prec ) = 0.48530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1054
2.3191 1.4859 0.9474 0.9474 0.5827 0.3501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38769.36813653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88311848
PAW double counting = 34935.39848863 -34266.10818045
entropy T*S EENTRO = 0.01411495
eigenvalues EBANDS = -2592.43097906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.19662413 eV
energy without entropy = -446.21073908 energy(sigma->0) = -446.20132911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1938525E+00 (-0.9872496E-01)
number of electron 325.9999847 magnetization
augmentation part 9.1462969 magnetization
Broyden mixing:
rms(total) = 0.25857E+00 rms(broyden)= 0.25545E+00
rms(prec ) = 0.29016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
2.4190 2.4190 0.9938 0.9938 0.9539 0.5342 0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38768.05950094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10007591
PAW double counting = 34961.00338538 -34291.66598015
entropy T*S EENTRO = -0.05974307
eigenvalues EBANDS = -2593.73595863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00277165 eV
energy without entropy = -445.94302859 energy(sigma->0) = -445.98285730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3481602E-01 (-0.1151247E+00)
number of electron 325.9999851 magnetization
augmentation part 9.3130502 magnetization
Broyden mixing:
rms(total) = 0.31251E+00 rms(broyden)= 0.31076E+00
rms(prec ) = 0.36272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
2.4153 2.4153 0.9580 0.9580 0.8819 0.7947 0.4959 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38764.60550334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82339045
PAW double counting = 34624.89662160 -33955.38469960
entropy T*S EENTRO = -0.02967700
eigenvalues EBANDS = -2597.15266962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.03758767 eV
energy without entropy = -446.00791067 energy(sigma->0) = -446.02769534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.6581094E-01 (-0.3868241E-01)
number of electron 325.9999848 magnetization
augmentation part 9.2256265 magnetization
Broyden mixing:
rms(total) = 0.53932E-01 rms(broyden)= 0.49818E-01
rms(prec ) = 0.56703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
2.4183 2.4183 1.3433 0.9314 0.9314 0.7811 0.7811 0.4788 0.3055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38764.25729618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94532501
PAW double counting = 34641.78063113 -33972.28216448
entropy T*S EENTRO = -0.07820808
eigenvalues EBANDS = -2597.49501397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97177673 eV
energy without entropy = -445.89356865 energy(sigma->0) = -445.94570737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6905362E-02 (-0.1162825E-02)
number of electron 325.9999848 magnetization
augmentation part 9.2224888 magnetization
Broyden mixing:
rms(total) = 0.36391E-01 rms(broyden)= 0.36264E-01
rms(prec ) = 0.41718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
2.7519 2.5192 1.2445 0.9469 0.9469 0.8988 0.8988 0.7094 0.4805 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38765.07320368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02568976
PAW double counting = 34651.49195916 -33981.99798657
entropy T*S EENTRO = -0.07987405
eigenvalues EBANDS = -2596.76021655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97868209 eV
energy without entropy = -445.89880804 energy(sigma->0) = -445.95205741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1663876E-02 (-0.1307627E-02)
number of electron 325.9999849 magnetization
augmentation part 9.2406667 magnetization
Broyden mixing:
rms(total) = 0.35198E-01 rms(broyden)= 0.34929E-01
rms(prec ) = 0.41648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
3.0078 2.3481 1.7932 0.9594 0.9594 0.8270 0.8270 0.8227 0.6231 0.4775
0.3058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38764.56613001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01575123
PAW double counting = 34595.41026551 -33925.89385762
entropy T*S EENTRO = -0.07818423
eigenvalues EBANDS = -2597.28314069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98034597 eV
energy without entropy = -445.90216173 energy(sigma->0) = -445.95428456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1064170E-02 (-0.4987484E-03)
number of electron 325.9999848 magnetization
augmentation part 9.2297420 magnetization
Broyden mixing:
rms(total) = 0.69430E-02 rms(broyden)= 0.66055E-02
rms(prec ) = 0.94060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
3.1216 2.3191 2.3191 0.9290 0.9290 0.9959 0.9959 0.7835 0.7835 0.3059
0.4803 0.5790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38764.54872775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04907754
PAW double counting = 34593.73935624 -33924.23232601
entropy T*S EENTRO = -0.07976501
eigenvalues EBANDS = -2597.32397501
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98141014 eV
energy without entropy = -445.90164513 energy(sigma->0) = -445.95482180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3372002E-02 (-0.5508372E-03)
number of electron 325.9999849 magnetization
augmentation part 9.2391379 magnetization
Broyden mixing:
rms(total) = 0.37740E-01 rms(broyden)= 0.37643E-01
rms(prec ) = 0.44148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
3.5378 2.3274 2.3274 1.3594 0.9184 0.9184 0.9584 0.9584 0.7475 0.7475
0.3059 0.4845 0.5414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38764.35643627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05058306
PAW double counting = 34590.21356464 -33920.71445965
entropy T*S EENTRO = -0.07834776
eigenvalues EBANDS = -2597.51463601
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98478214 eV
energy without entropy = -445.90643438 energy(sigma->0) = -445.95866622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1562464E-02 (-0.1089324E-02)
number of electron 325.9999848 magnetization
augmentation part 9.2233990 magnetization
Broyden mixing:
rms(total) = 0.27052E-01 rms(broyden)= 0.26697E-01
rms(prec ) = 0.30819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
3.3698 2.7846 2.4033 1.8975 0.9007 0.9007 0.9223 0.9223 0.8853 0.8853
0.6658 0.3060 0.4932 0.4932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38763.67707112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04389453
PAW double counting = 34586.92014425 -33917.41786519
entropy T*S EENTRO = -0.07949694
eigenvalues EBANDS = -2598.19089999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98634460 eV
energy without entropy = -445.90684767 energy(sigma->0) = -445.95984563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1437474E-02 (-0.8158713E-04)
number of electron 325.9999848 magnetization
augmentation part 9.2299830 magnetization
Broyden mixing:
rms(total) = 0.78859E-02 rms(broyden)= 0.78619E-02
rms(prec ) = 0.89954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
4.2697 2.8644 2.4286 1.7227 1.0243 1.0243 1.0414 1.0414 0.8859 0.8859
0.7179 0.7179 0.3060 0.4940 0.4940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38763.29897403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02814311
PAW double counting = 34589.47862196 -33919.97253466
entropy T*S EENTRO = -0.07935806
eigenvalues EBANDS = -2598.55863025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98778208 eV
energy without entropy = -445.90842401 energy(sigma->0) = -445.96132939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.8585505E-03 (-0.3650856E-04)
number of electron 325.9999848 magnetization
augmentation part 9.2311119 magnetization
Broyden mixing:
rms(total) = 0.20436E-02 rms(broyden)= 0.19582E-02
rms(prec ) = 0.22356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
5.0122 2.8537 2.4185 1.8584 1.1123 1.1123 1.0003 1.0003 0.8435 0.8435
0.7758 0.7758 0.3060 0.6886 0.4918 0.4918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38763.30211292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03858200
PAW double counting = 34591.96653565 -33922.46224006
entropy T*S EENTRO = -0.07946390
eigenvalues EBANDS = -2598.56489125
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98864063 eV
energy without entropy = -445.90917673 energy(sigma->0) = -445.96215266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3677439E-03 (-0.2529912E-04)
number of electron 325.9999848 magnetization
augmentation part 9.2334438 magnetization
Broyden mixing:
rms(total) = 0.10991E-01 rms(broyden)= 0.10952E-01
rms(prec ) = 0.12600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3892
5.5293 3.0343 2.4089 1.6575 1.6575 1.0284 1.0284 0.8916 0.8916 0.9773
0.9773 0.3060 0.7954 0.7241 0.7241 0.4922 0.4922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38763.23081640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03531226
PAW double counting = 34592.58067958 -33923.07538876
entropy T*S EENTRO = -0.07933072
eigenvalues EBANDS = -2598.63441417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98900837 eV
energy without entropy = -445.90967765 energy(sigma->0) = -445.96256480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1891450E-03 (-0.2718141E-04)
number of electron 325.9999848 magnetization
augmentation part 9.2304716 magnetization
Broyden mixing:
rms(total) = 0.20363E-02 rms(broyden)= 0.18918E-02
rms(prec ) = 0.22435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
6.4268 2.9085 2.3850 2.3850 1.5606 1.1358 1.1358 1.0168 1.0168 0.8777
0.8777 0.3060 0.8772 0.7925 0.7925 0.6984 0.4915 0.4915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38763.12748253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03456400
PAW double counting = 34593.95275665 -33924.44782956
entropy T*S EENTRO = -0.07951887
eigenvalues EBANDS = -2598.73663706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98919752 eV
energy without entropy = -445.90967865 energy(sigma->0) = -445.96269123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1887984E-03 (-0.5326412E-05)
number of electron 325.9999848 magnetization
augmentation part 9.2314255 magnetization
Broyden mixing:
rms(total) = 0.16840E-02 rms(broyden)= 0.16800E-02
rms(prec ) = 0.19405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
6.8034 3.1157 2.4508 2.4508 1.5293 1.1248 1.1248 1.0275 1.0275 0.8778
0.8778 1.0333 1.0333 0.3060 0.7532 0.7532 0.6866 0.4913 0.4913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38763.08907256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03376981
PAW double counting = 34593.07323929 -33923.56852362
entropy T*S EENTRO = -0.07944312
eigenvalues EBANDS = -2598.77430596
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98938632 eV
energy without entropy = -445.90994319 energy(sigma->0) = -445.96290528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.8528787E-04 (-0.2729057E-05)
number of electron 325.9999848 magnetization
augmentation part 9.2303450 magnetization
Broyden mixing:
rms(total) = 0.23682E-02 rms(broyden)= 0.23528E-02
rms(prec ) = 0.27326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4796
7.2440 2.8757 2.6641 2.6641 1.5127 1.2105 1.2105 1.0226 1.0226 0.8731
0.8731 0.9977 0.9977 0.3060 0.8491 0.8491 0.7180 0.7180 0.4913 0.4913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38763.09600810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03637197
PAW double counting = 34594.25959410 -33924.75539531
entropy T*S EENTRO = -0.07949129
eigenvalues EBANDS = -2598.76949282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98947160 eV
energy without entropy = -445.90998031 energy(sigma->0) = -445.96297451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.3415430E-04 (-0.1185738E-05)
number of electron 325.9999848 magnetization
augmentation part 9.2307458 magnetization
Broyden mixing:
rms(total) = 0.30268E-03 rms(broyden)= 0.27986E-03
rms(prec ) = 0.33346E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
7.2334 3.2442 2.5565 2.5565 1.1625 1.1625 1.1357 1.1357 1.0607 1.0607
0.8770 0.8770 1.1257 1.1257 0.3060 0.8182 0.8182 0.6901 0.6901 0.4912
0.4912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38763.08913403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03613779
PAW double counting = 34593.58262599 -33924.07813462
entropy T*S EENTRO = -0.07946876
eigenvalues EBANDS = -2598.77648198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98950576 eV
energy without entropy = -445.91003700 energy(sigma->0) = -445.96301617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2101956E-04 (-0.2850452E-06)
number of electron 325.9999848 magnetization
augmentation part 9.2310329 magnetization
Broyden mixing:
rms(total) = 0.72112E-03 rms(broyden)= 0.71618E-03
rms(prec ) = 0.82415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5178
7.5439 3.1679 2.7378 2.7378 1.8517 1.8517 1.2566 1.2566 1.0345 1.0345
0.8717 0.8717 0.3060 0.9844 0.9844 0.8304 0.8304 0.8548 0.7017 0.7017
0.4913 0.4913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38763.07393709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03536970
PAW double counting = 34593.49861671 -33923.99410784
entropy T*S EENTRO = -0.07945821
eigenvalues EBANDS = -2598.79095990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98952678 eV
energy without entropy = -445.91006857 energy(sigma->0) = -445.96304071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3595178E-04 (-0.3455821E-06)
number of electron 325.9999848 magnetization
augmentation part 9.2309948 magnetization
Broyden mixing:
rms(total) = 0.35595E-03 rms(broyden)= 0.35531E-03
rms(prec ) = 0.38937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
7.6769 3.9854 3.0039 2.4200 2.0391 1.6762 1.1156 1.1156 1.0877 1.0877
1.0126 1.0126 0.8808 0.8808 0.3060 0.8717 0.8717 0.8072 0.8072 0.7491
0.6913 0.4913 0.4913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38763.05099094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03497282
PAW double counting = 34592.73620368 -33923.23195234
entropy T*S EENTRO = -0.07946790
eigenvalues EBANDS = -2598.81327790
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98956273 eV
energy without entropy = -445.91009483 energy(sigma->0) = -445.96307343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7715022E-05 (-0.9440913E-07)
number of electron 325.9999848 magnetization
augmentation part 9.2309948 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24073.53307564
-Hartree energ DENC = -38763.05341332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03555599
PAW double counting = 34593.07847265 -33923.57419494
entropy T*S EENTRO = -0.07947179
eigenvalues EBANDS = -2598.81146889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98957044 eV
energy without entropy = -445.91009865 energy(sigma->0) = -445.96307985
--------------------------------------------------------------------------------------------------------
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 -89.9423 2 -89.9447 3 -89.9359 4 -89.9292 5 -90.0775
6 -90.1039 7 -89.8193 8 -90.2835 9 -89.8137 10 -90.2754
11 -89.7459 12 -89.9026 13 -89.9419 14 -89.9302 15 -90.0210
16 -90.2447 17 -90.1771 18 -89.9257 19 -90.2701 20 -89.9786
21 -90.2850 22 -89.9379 23 -89.9507 24 -89.9400 25 -89.9176
26 -90.0102 27 -90.1642 28 -89.8109 29 -90.2853 30 -89.8380
31 -90.2781 32 -89.9054 33 -89.9478 34 -89.9168 35 -89.9930
36 -90.2078 37 -90.3135 38 -89.9178 39 -90.2671 40 -89.9832
41 -90.2820 42 -90.0230 43 -76.0737 44 -76.8604 45 -77.0557
46 -77.0559 47 -76.8123 48 -76.2285 49 -77.0558 50 -77.0636
51 -76.3806 52 -76.8439 53 -77.0469 54 -77.0554 55 -76.8415
56 -76.5325 57 -77.0591 58 -77.0518 59 -40.0327 60 -40.3642
61 -40.3921 62 -39.9448 63 -39.2035 64 -40.3922 65 -40.3675
66 -39.8947 67 -40.0109 68 -40.3767 69 -40.3891 70 -39.9110
71 -40.3900 72 -40.3605 73 -37.7095 74 -67.8346 75 -80.1937
76 -79.4280 77 -80.2474 78 -79.5912 79 -77.8296 80 -79.1273
E-fermi : -0.9588 XC(G=0): -5.5305 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6365 2.00000
2 -24.1358 2.00000
3 -23.9869 2.00000
4 -23.2913 2.00000
5 -22.9038 2.00000
6 -22.1598 2.00000
7 -21.7948 2.00000
8 -21.7516 2.00000
9 -21.6900 2.00000
10 -21.2659 2.00000
11 -21.2643 2.00000
12 -21.2627 2.00000
13 -21.2581 2.00000
14 -21.1059 2.00000
15 -21.0544 2.00000
16 -20.8267 2.00000
17 -20.7666 2.00000
18 -20.6274 2.00000
19 -20.5356 2.00000
20 -20.4834 2.00000
21 -20.3206 2.00000
22 -20.0556 2.00000
23 -14.7938 2.00000
24 -12.4454 2.00000
25 -11.7499 2.00000
26 -11.4400 2.00000
27 -11.3744 2.00000
28 -11.0017 2.00000
29 -10.9486 2.00000
30 -10.8208 2.00000
31 -10.6304 2.00000
32 -10.4919 2.00000
33 -10.4795 2.00000
34 -10.3684 2.00000
35 -10.3626 2.00000
36 -10.2239 2.00000
37 -10.1824 2.00000
38 -10.1343 2.00000
39 -10.1146 2.00000
40 -10.0682 2.00000
41 -9.7456 2.00000
42 -9.7258 2.00000
43 -9.6849 2.00000
44 -9.6260 2.00000
45 -9.5624 2.00000
46 -9.3555 2.00000
47 -9.2712 2.00000
48 -9.2447 2.00000
49 -9.0991 2.00000
50 -8.9065 2.00000
51 -8.8962 2.00000
52 -8.7472 2.00000
53 -8.6936 2.00000
54 -8.5478 2.00000
55 -8.3579 2.00000
56 -8.1589 2.00000
57 -7.9321 2.00000
58 -7.8999 2.00000
59 -7.8161 2.00000
60 -7.7711 2.00000
61 -7.7230 2.00000
62 -7.6303 2.00000
63 -7.4751 2.00000
64 -7.2868 2.00000
65 -7.1902 2.00000
66 -7.0819 2.00000
67 -7.0295 2.00000
68 -6.9897 2.00000
69 -6.9275 2.00000
70 -6.9157 2.00000
71 -6.8368 2.00000
72 -6.6904 2.00000
73 -6.5779 2.00000
74 -6.5186 2.00000
75 -6.3534 2.00000
76 -6.3373 2.00000
77 -6.2725 2.00000
78 -6.2159 2.00000
79 -6.0759 2.00000
80 -5.9415 2.00000
81 -5.9034 2.00000
82 -5.8849 2.00000
83 -5.7995 2.00000
84 -5.7785 2.00000
85 -5.6582 2.00000
86 -5.6081 2.00000
87 -5.5494 2.00000
88 -5.5095 2.00000
89 -5.4842 2.00000
90 -5.1885 2.00000
91 -5.1318 2.00000
92 -5.0906 2.00000
93 -5.0825 2.00000
94 -5.0752 2.00000
95 -5.0443 2.00000
96 -4.9478 2.00000
97 -4.9219 2.00000
98 -4.8430 2.00000
99 -4.8137 2.00000
100 -4.7968 2.00000
101 -4.7826 2.00000
102 -4.7243 2.00000
103 -4.7227 2.00000
104 -4.6714 2.00000
105 -4.6694 2.00000
106 -4.6147 2.00000
107 -4.5571 2.00000
108 -4.5178 2.00000
109 -4.5031 2.00000
110 -4.4759 2.00000
111 -4.4418 2.00000
112 -4.3073 2.00000
113 -4.2732 2.00000
114 -4.2061 2.00000
115 -4.2036 2.00000
116 -4.1872 2.00000
117 -4.1240 2.00000
118 -4.1091 2.00000
119 -4.0591 2.00000
120 -3.9836 2.00000
121 -3.9368 2.00000
122 -3.8659 2.00000
123 -3.8272 2.00000
124 -3.7917 2.00000
125 -3.7359 2.00000
126 -3.6822 2.00000
127 -3.6167 2.00000
128 -3.6056 2.00000
129 -3.5706 2.00000
130 -3.5687 2.00000
131 -3.5320 2.00000
132 -3.4769 2.00000
133 -3.3552 2.00000
134 -3.2913 2.00000
135 -3.2389 2.00000
136 -3.2199 2.00000
137 -2.9120 2.00000
138 -2.6907 2.00000
139 -2.6781 2.00000
140 -2.6190 2.00000
141 -2.5094 2.00000
142 -2.4332 2.00000
143 -2.4166 2.00000
144 -2.3853 2.00000
145 -2.3779 2.00000
146 -2.3226 2.00000
147 -2.3122 2.00000
148 -2.2984 2.00000
149 -2.2685 2.00000
150 -2.1587 2.00000
151 -2.0838 2.00000
152 -2.0492 2.00000
153 -2.0398 2.00000
154 -2.0344 2.00000
155 -2.0081 2.00000
156 -1.9133 2.00000
157 -1.8537 2.00000
158 -1.7299 2.00000
159 -1.6482 2.00001
160 -1.5251 2.00047
161 -1.0883 1.88004
162 -1.0009 1.34729
163 -0.9822 1.19658
164 -0.6582 -0.05500
165 0.2260 -0.00000
166 0.5496 -0.00000
167 0.5553 -0.00000
168 0.6166 -0.00000
169 0.6179 -0.00000
170 0.6249 -0.00000
171 0.8064 -0.00000
172 0.8408 -0.00000
173 0.8850 -0.00000
174 0.8974 -0.00000
175 0.9902 -0.00000
176 1.0912 -0.00000
177 1.1455 -0.00000
178 1.2798 -0.00000
179 1.5311 -0.00000
180 1.5378 -0.00000
181 1.6278 -0.00000
182 1.6435 -0.00000
183 1.9763 -0.00000
184 1.9910 -0.00000
185 2.0480 -0.00000
186 2.1290 -0.00000
187 2.1853 -0.00000
188 2.2305 -0.00000
189 2.3166 -0.00000
190 2.3499 -0.00000
191 2.3786 -0.00000
192 2.3990 -0.00000
193 2.4486 -0.00000
194 2.4887 -0.00000
195 2.5410 -0.00000
196 2.7092 -0.00000
197 2.7218 -0.00000
198 2.7632 -0.00000
199 2.9126 -0.00000
200 2.9919 -0.00000
201 3.0822 -0.00000
202 3.0974 -0.00000
203 3.1053 -0.00000
204 3.1414 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6357 2.00000
2 -24.1348 2.00000
3 -23.9866 2.00000
4 -23.2922 2.00000
5 -22.9021 2.00000
6 -22.1588 2.00000
7 -21.6389 2.00000
8 -21.6355 2.00000
9 -21.6054 2.00000
10 -21.6027 2.00000
11 -21.5220 2.00000
12 -21.4997 2.00000
13 -20.9472 2.00000
14 -20.9446 2.00000
15 -20.9083 2.00000
16 -20.9046 2.00000
17 -20.6711 2.00000
18 -20.6594 2.00000
19 -20.6240 2.00000
20 -20.5144 2.00000
21 -20.3235 2.00000
22 -20.0558 2.00000
23 -14.7927 2.00000
24 -11.9137 2.00000
25 -11.9133 2.00000
26 -11.2711 2.00000
27 -11.2583 2.00000
28 -11.0281 2.00000
29 -11.0222 2.00000
30 -10.9083 2.00000
31 -10.9073 2.00000
32 -10.7185 2.00000
33 -10.7013 2.00000
34 -10.5887 2.00000
35 -10.5555 2.00000
36 -10.3805 2.00000
37 -10.3728 2.00000
38 -10.3362 2.00000
39 -10.3275 2.00000
40 -9.7818 2.00000
41 -9.7569 2.00000
42 -9.6468 2.00000
43 -9.6375 2.00000
44 -9.5862 2.00000
45 -9.4821 2.00000
46 -9.4763 2.00000
47 -9.4193 2.00000
48 -9.3568 2.00000
49 -9.2462 2.00000
50 -8.7482 2.00000
51 -8.7075 2.00000
52 -8.5811 2.00000
53 -8.5496 2.00000
54 -8.5298 2.00000
55 -8.4431 2.00000
56 -8.2701 2.00000
57 -8.1127 2.00000
58 -7.7114 2.00000
59 -7.6503 2.00000
60 -7.6235 2.00000
61 -7.6054 2.00000
62 -7.5207 2.00000
63 -7.4120 2.00000
64 -7.2597 2.00000
65 -7.0159 2.00000
66 -6.9489 2.00000
67 -6.8291 2.00000
68 -6.7629 2.00000
69 -6.7289 2.00000
70 -6.5628 2.00000
71 -6.5077 2.00000
72 -6.4063 2.00000
73 -6.2570 2.00000
74 -6.1626 2.00000
75 -6.1178 2.00000
76 -6.0365 2.00000
77 -6.0289 2.00000
78 -5.9934 2.00000
79 -5.9053 2.00000
80 -5.8571 2.00000
81 -5.8408 2.00000
82 -5.7032 2.00000
83 -5.6420 2.00000
84 -5.5436 2.00000
85 -5.5406 2.00000
86 -5.4607 2.00000
87 -5.4548 2.00000
88 -5.4312 2.00000
89 -5.3593 2.00000
90 -5.3088 2.00000
91 -5.2956 2.00000
92 -5.2462 2.00000
93 -5.1857 2.00000
94 -5.1318 2.00000
95 -5.1101 2.00000
96 -5.0561 2.00000
97 -5.0186 2.00000
98 -5.0109 2.00000
99 -4.9719 2.00000
100 -4.9513 2.00000
101 -4.8505 2.00000
102 -4.8047 2.00000
103 -4.7635 2.00000
104 -4.7319 2.00000
105 -4.6311 2.00000
106 -4.6041 2.00000
107 -4.5894 2.00000
108 -4.5688 2.00000
109 -4.5242 2.00000
110 -4.4693 2.00000
111 -4.4365 2.00000
112 -4.4015 2.00000
113 -4.3696 2.00000
114 -4.3138 2.00000
115 -4.2663 2.00000
116 -4.2161 2.00000
117 -4.1933 2.00000
118 -4.1383 2.00000
119 -4.1113 2.00000
120 -4.0414 2.00000
121 -4.0113 2.00000
122 -3.9856 2.00000
123 -3.9414 2.00000
124 -3.9157 2.00000
125 -3.8764 2.00000
126 -3.8304 2.00000
127 -3.7735 2.00000
128 -3.7453 2.00000
129 -3.6916 2.00000
130 -3.6038 2.00000
131 -3.4454 2.00000
132 -3.4152 2.00000
133 -3.3748 2.00000
134 -3.3678 2.00000
135 -3.3088 2.00000
136 -3.2928 2.00000
137 -3.2402 2.00000
138 -3.1723 2.00000
139 -3.1330 2.00000
140 -3.1091 2.00000
141 -3.0611 2.00000
142 -2.9930 2.00000
143 -2.9591 2.00000
144 -2.8822 2.00000
145 -2.6406 2.00000
146 -2.5474 2.00000
147 -2.4190 2.00000
148 -2.4155 2.00000
149 -2.3043 2.00000
150 -2.2902 2.00000
151 -2.2214 2.00000
152 -2.2173 2.00000
153 -2.1244 2.00000
154 -2.1142 2.00000
155 -2.0444 2.00000
156 -2.0091 2.00000
157 -1.9870 2.00000
158 -1.9493 2.00000
159 -1.8954 2.00000
160 -1.8627 2.00000
161 -1.8057 2.00000
162 -1.7328 2.00000
163 -1.6478 2.00001
164 -0.9896 1.25694
165 0.3045 -0.00000
166 0.3204 -0.00000
167 0.7599 -0.00000
168 0.7680 -0.00000
169 1.4331 -0.00000
170 1.4824 -0.00000
171 1.5402 -0.00000
172 1.5550 -0.00000
173 1.5671 -0.00000
174 1.5875 -0.00000
175 1.6970 -0.00000
176 1.7087 -0.00000
177 1.8778 -0.00000
178 1.9093 -0.00000
179 2.1190 -0.00000
180 2.1458 -0.00000
181 2.1568 -0.00000
182 2.1752 -0.00000
183 2.2751 -0.00000
184 2.2825 -0.00000
185 2.2911 -0.00000
186 2.3183 -0.00000
187 2.3398 -0.00000
188 2.3619 -0.00000
189 2.5026 -0.00000
190 2.5296 -0.00000
191 2.5517 -0.00000
192 2.5822 -0.00000
193 2.7217 -0.00000
194 2.7592 -0.00000
195 3.2218 -0.00000
196 3.2339 -0.00000
197 3.3232 -0.00000
198 3.3571 -0.00000
199 3.4023 -0.00000
200 3.4111 -0.00000
201 3.4644 -0.00000
202 3.4690 -0.00000
203 3.5481 -0.00000
204 3.5861 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6360 2.00000
2 -24.1353 2.00000
3 -23.9865 2.00000
4 -23.2909 2.00000
5 -22.9032 2.00000
6 -22.1593 2.00000
7 -21.7777 2.00000
8 -21.7694 2.00000
9 -21.6898 2.00000
10 -21.2651 2.00000
11 -21.2644 2.00000
12 -21.2629 2.00000
13 -21.2583 2.00000
14 -21.1058 2.00000
15 -21.0543 2.00000
16 -20.8034 2.00000
17 -20.7881 2.00000
18 -20.6313 2.00000
19 -20.5291 2.00000
20 -20.4842 2.00000
21 -20.3214 2.00000
22 -20.0558 2.00000
23 -14.7937 2.00000
24 -12.1988 2.00000
25 -12.1625 2.00000
26 -11.5453 2.00000
27 -11.4854 2.00000
28 -10.8845 2.00000
29 -10.8007 2.00000
30 -10.4423 2.00000
31 -10.4268 2.00000
32 -10.4039 2.00000
33 -10.3938 2.00000
34 -10.3095 2.00000
35 -10.2361 2.00000
36 -10.2324 2.00000
37 -10.2209 2.00000
38 -10.1765 2.00000
39 -10.1658 2.00000
40 -10.1167 2.00000
41 -10.0812 2.00000
42 -9.7694 2.00000
43 -9.7544 2.00000
44 -9.6940 2.00000
45 -9.6337 2.00000
46 -9.4307 2.00000
47 -9.3873 2.00000
48 -9.3653 2.00000
49 -9.1276 2.00000
50 -8.8868 2.00000
51 -8.8672 2.00000
52 -8.8083 2.00000
53 -8.7298 2.00000
54 -8.3615 2.00000
55 -8.3462 2.00000
56 -8.3361 2.00000
57 -8.2177 2.00000
58 -7.8643 2.00000
59 -7.8245 2.00000
60 -7.7302 2.00000
61 -7.6525 2.00000
62 -7.4294 2.00000
63 -7.2727 2.00000
64 -7.0611 2.00000
65 -6.9952 2.00000
66 -6.9512 2.00000
67 -6.9342 2.00000
68 -6.9287 2.00000
69 -6.9134 2.00000
70 -6.8773 2.00000
71 -6.8023 2.00000
72 -6.7083 2.00000
73 -6.6534 2.00000
74 -6.5336 2.00000
75 -6.3813 2.00000
76 -6.3328 2.00000
77 -6.2607 2.00000
78 -6.2324 2.00000
79 -6.1910 2.00000
80 -6.0759 2.00000
81 -5.9786 2.00000
82 -5.8865 2.00000
83 -5.8094 2.00000
84 -5.6123 2.00000
85 -5.5766 2.00000
86 -5.5318 2.00000
87 -5.5114 2.00000
88 -5.4953 2.00000
89 -5.4724 2.00000
90 -5.4641 2.00000
91 -5.4493 2.00000
92 -5.3606 2.00000
93 -5.2420 2.00000
94 -5.1850 2.00000
95 -5.1363 2.00000
96 -5.0796 2.00000
97 -4.9652 2.00000
98 -4.9323 2.00000
99 -4.8764 2.00000
100 -4.8734 2.00000
101 -4.7849 2.00000
102 -4.7539 2.00000
103 -4.7006 2.00000
104 -4.6831 2.00000
105 -4.6419 2.00000
106 -4.6012 2.00000
107 -4.5725 2.00000
108 -4.5395 2.00000
109 -4.4762 2.00000
110 -4.4328 2.00000
111 -4.4168 2.00000
112 -4.3351 2.00000
113 -4.3104 2.00000
114 -4.2341 2.00000
115 -4.1364 2.00000
116 -4.1186 2.00000
117 -4.0799 2.00000
118 -4.0006 2.00000
119 -3.9410 2.00000
120 -3.9085 2.00000
121 -3.7753 2.00000
122 -3.7462 2.00000
123 -3.7078 2.00000
124 -3.6771 2.00000
125 -3.6234 2.00000
126 -3.5398 2.00000
127 -3.5256 2.00000
128 -3.5136 2.00000
129 -3.5006 2.00000
130 -3.4910 2.00000
131 -3.4066 2.00000
132 -3.3499 2.00000
133 -3.2828 2.00000
134 -3.2200 2.00000
135 -3.2088 2.00000
136 -3.0511 2.00000
137 -3.0224 2.00000
138 -2.9452 2.00000
139 -2.9009 2.00000
140 -2.8207 2.00000
141 -2.7663 2.00000
142 -2.7593 2.00000
143 -2.6933 2.00000
144 -2.6336 2.00000
145 -2.3455 2.00000
146 -2.3001 2.00000
147 -2.2848 2.00000
148 -2.2356 2.00000
149 -2.1276 2.00000
150 -2.0850 2.00000
151 -2.0687 2.00000
152 -2.0489 2.00000
153 -2.0381 2.00000
154 -2.0070 2.00000
155 -1.7856 2.00000
156 -1.7625 2.00000
157 -1.7149 2.00000
158 -1.6582 2.00001
159 -1.6155 2.00004
160 -1.3389 2.02178
161 -1.3245 2.02672
162 -0.9984 1.32781
163 -0.9857 1.22469
164 -0.8984 0.51327
165 0.2720 -0.00000
166 0.3274 -0.00000
167 0.8760 -0.00000
168 0.8844 -0.00000
169 0.9018 -0.00000
170 0.9106 -0.00000
171 0.9715 -0.00000
172 0.9962 -0.00000
173 1.0129 -0.00000
174 1.0251 -0.00000
175 1.0352 -0.00000
176 1.0595 -0.00000
177 1.0830 -0.00000
178 1.1383 -0.00000
179 1.4100 -0.00000
180 1.4558 -0.00000
181 1.5936 -0.00000
182 1.6263 -0.00000
183 1.6740 -0.00000
184 1.7486 -0.00000
185 1.7789 -0.00000
186 1.8167 -0.00000
187 1.8477 -0.00000
188 1.9238 -0.00000
189 2.0084 -0.00000
190 2.0358 -0.00000
191 2.2819 -0.00000
192 2.3879 -0.00000
193 2.4150 -0.00000
194 2.4336 -0.00000
195 2.4876 -0.00000
196 2.5028 -0.00000
197 2.5438 -0.00000
198 2.6433 -0.00000
199 2.7936 -0.00000
200 2.8803 -0.00000
201 2.9733 -0.00000
202 3.0020 -0.00000
203 3.0707 -0.00000
204 3.0980 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6361 2.00000
2 -24.1348 2.00000
3 -23.9868 2.00000
4 -23.2926 2.00000
5 -22.9022 2.00000
6 -22.1591 2.00000
7 -21.6269 2.00000
8 -21.6212 2.00000
9 -21.6196 2.00000
10 -21.6178 2.00000
11 -21.5223 2.00000
12 -21.5000 2.00000
13 -20.9323 2.00000
14 -20.9303 2.00000
15 -20.9225 2.00000
16 -20.9172 2.00000
17 -20.6727 2.00000
18 -20.6626 2.00000
19 -20.6181 2.00000
20 -20.5149 2.00000
21 -20.3239 2.00000
22 -20.0558 2.00000
23 -14.7927 2.00000
24 -11.6906 2.00000
25 -11.6803 2.00000
26 -11.6564 2.00000
27 -11.6446 2.00000
28 -11.1025 2.00000
29 -11.0998 2.00000
30 -11.0651 2.00000
31 -11.0407 2.00000
32 -10.5441 2.00000
33 -10.5277 2.00000
34 -10.4802 2.00000
35 -10.4442 2.00000
36 -10.0284 2.00000
37 -9.9893 2.00000
38 -9.9397 2.00000
39 -9.9339 2.00000
40 -9.9293 2.00000
41 -9.9110 2.00000
42 -9.9021 2.00000
43 -9.8677 2.00000
44 -9.5440 2.00000
45 -9.5234 2.00000
46 -9.4997 2.00000
47 -9.4922 2.00000
48 -9.4437 2.00000
49 -9.3711 2.00000
50 -9.2608 2.00000
51 -9.1337 2.00000
52 -8.4053 2.00000
53 -8.3205 2.00000
54 -8.3026 2.00000
55 -8.3004 2.00000
56 -8.2895 2.00000
57 -8.2625 2.00000
58 -8.1899 2.00000
59 -7.9685 2.00000
60 -7.3958 2.00000
61 -7.2091 2.00000
62 -7.1230 2.00000
63 -7.0802 2.00000
64 -7.0173 2.00000
65 -6.9467 2.00000
66 -6.9297 2.00000
67 -6.8877 2.00000
68 -6.8319 2.00000
69 -6.7998 2.00000
70 -6.6257 2.00000
71 -6.5800 2.00000
72 -6.5318 2.00000
73 -6.5019 2.00000
74 -6.4164 2.00000
75 -6.2401 2.00000
76 -6.1235 2.00000
77 -6.0773 2.00000
78 -6.0582 2.00000
79 -5.9247 2.00000
80 -5.8798 2.00000
81 -5.8160 2.00000
82 -5.6341 2.00000
83 -5.6276 2.00000
84 -5.5966 2.00000
85 -5.5921 2.00000
86 -5.4592 2.00000
87 -5.4003 2.00000
88 -5.3531 2.00000
89 -5.3032 2.00000
90 -5.2689 2.00000
91 -5.2568 2.00000
92 -5.2090 2.00000
93 -5.2012 2.00000
94 -5.1812 2.00000
95 -5.1577 2.00000
96 -5.1476 2.00000
97 -5.0864 2.00000
98 -4.9944 2.00000
99 -4.9201 2.00000
100 -4.8883 2.00000
101 -4.8494 2.00000
102 -4.8323 2.00000
103 -4.6482 2.00000
104 -4.5555 2.00000
105 -4.5225 2.00000
106 -4.4505 2.00000
107 -4.4165 2.00000
108 -4.4133 2.00000
109 -4.4097 2.00000
110 -4.3994 2.00000
111 -4.3316 2.00000
112 -4.3146 2.00000
113 -4.2615 2.00000
114 -4.2381 2.00000
115 -4.1827 2.00000
116 -4.1479 2.00000
117 -4.1264 2.00000
118 -4.1146 2.00000
119 -4.1016 2.00000
120 -4.0790 2.00000
121 -4.0437 2.00000
122 -4.0274 2.00000
123 -4.0219 2.00000
124 -3.9412 2.00000
125 -3.9220 2.00000
126 -3.8568 2.00000
127 -3.8451 2.00000
128 -3.8226 2.00000
129 -3.7771 2.00000
130 -3.7314 2.00000
131 -3.6551 2.00000
132 -3.6310 2.00000
133 -3.5561 2.00000
134 -3.4719 2.00000
135 -3.3737 2.00000
136 -3.3103 2.00000
137 -3.2529 2.00000
138 -3.1953 2.00000
139 -3.1407 2.00000
140 -3.0291 2.00000
141 -3.0102 2.00000
142 -2.9643 2.00000
143 -2.9515 2.00000
144 -2.8916 2.00000
145 -2.5699 2.00000
146 -2.5359 2.00000
147 -2.5170 2.00000
148 -2.5056 2.00000
149 -2.4633 2.00000
150 -2.4368 2.00000
151 -2.3630 2.00000
152 -2.3443 2.00000
153 -2.0439 2.00000
154 -2.0279 2.00000
155 -2.0087 2.00000
156 -2.0035 2.00000
157 -1.9048 2.00000
158 -1.8937 2.00000
159 -1.8692 2.00000
160 -1.7967 2.00000
161 -1.7499 2.00000
162 -1.7023 2.00000
163 -1.6253 2.00003
164 -0.9899 1.25933
165 1.0458 -0.00000
166 1.0555 -0.00000
167 1.0696 -0.00000
168 1.0733 -0.00000
169 1.1673 -0.00000
170 1.1856 -0.00000
171 1.1884 -0.00000
172 1.2016 -0.00000
173 1.2346 -0.00000
174 1.2756 -0.00000
175 1.3060 -0.00000
176 1.3177 -0.00000
177 1.6419 -0.00000
178 1.6729 -0.00000
179 1.7011 -0.00000
180 1.7123 -0.00000
181 2.0555 -0.00000
182 2.0583 -0.00000
183 2.0925 -0.00000
184 2.1038 -0.00000
185 2.5600 -0.00000
186 2.5883 -0.00000
187 2.6094 -0.00000
188 2.6357 -0.00000
189 2.6778 -0.00000
190 2.7098 -0.00000
191 2.8175 -0.00000
192 2.9044 -0.00000
193 3.0521 -0.00000
194 3.0594 -0.00000
195 3.0801 -0.00000
196 3.0854 -0.00000
197 3.2186 -0.00000
198 3.2421 -0.00000
199 3.2641 -0.00000
200 3.3139 -0.00000
201 3.6461 -0.00000
202 3.6861 -0.00000
203 3.7142 -0.00000
204 3.7321 -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
19.205 26.798 0.002 0.001 0.000 0.003 0.002 0.000
26.798 37.400 0.002 0.002 0.000 0.004 0.003 0.000
0.002 0.002 4.297 -0.000 -0.000 8.013 -0.001 -0.000
0.001 0.002 -0.000 4.297 -0.000 -0.001 8.013 -0.000
0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.013
0.003 0.004 8.013 -0.001 -0.000 14.953 -0.001 -0.000
0.002 0.003 -0.001 8.013 -0.000 -0.001 14.953 -0.000
0.000 0.000 -0.000 -0.000 8.013 -0.000 -0.000 14.953
total augmentation occupancy for first ion, spin component: 1
5.523 -2.059 -0.009 0.018 -0.004 0.006 -0.004 0.002
-2.059 0.881 -0.013 -0.026 0.003 0.001 0.005 -0.001
-0.009 -0.013 2.982 0.007 0.005 -0.666 0.003 -0.002
0.018 -0.026 0.007 2.894 0.007 0.003 -0.648 -0.002
-0.004 0.003 0.005 0.007 2.856 -0.002 -0.002 -0.633
0.006 0.001 -0.666 0.003 -0.002 0.157 -0.002 0.000
-0.004 0.005 0.003 -0.648 -0.002 -0.002 0.153 0.000
0.002 -0.001 -0.002 -0.002 -0.633 0.000 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 30249.75721-36033.74369 29857.45368 62.24611 43.70062 -0.33185
Hartree 34661.99200-29661.59459 33762.68572 15.41477 59.39549 14.34000
E(xc) -1328.13164 -1329.74880 -1327.47273 0.29402 -0.20015 -0.25104
Local -69170.23042 61430.19063-67842.44172 -75.14883 -111.58516 -22.10880
n-local 888.41017 908.05002 908.32769 -1.09001 0.42251 4.05262
augment -22.26250 -20.93815 -24.06205 -0.29931 0.47525 0.85433
Kinetic 4568.03391 4544.74163 4502.76768 -2.43585 8.12791 2.57572
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8746191 -18.4862781 -18.1850672 -1.0191090 0.3364803 -0.8690260
in kB -5.9985477 -14.0820553 -13.8526058 -0.7763136 0.2563163 -0.6619868
external PRESSURE = -11.3110696 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
-----------------------------------------------------------------------------------------------
-.267E+00 0.146E+03 0.300E+01 0.244E+00 -.147E+03 -.346E+01 0.232E-01 0.622E+00 0.464E+00 -.858E-06 -.352E-03 -.712E-04
-.101E-01 0.891E+02 -.232E+01 -.341E-01 -.893E+02 0.201E+01 0.407E-01 0.240E+00 0.316E+00 -.928E-05 0.686E-04 0.731E-04
-.138E+00 0.147E+03 -.178E+01 0.114E+00 -.147E+03 0.231E+01 0.246E-01 0.492E+00 -.527E+00 0.255E-05 -.357E-03 0.361E-04
0.393E+00 0.937E+02 -.272E+00 -.422E+00 -.933E+02 0.247E+00 0.135E-01 -.405E+00 0.311E-01 0.724E-05 -.153E-04 0.895E-04
0.101E+02 -.307E+02 0.670E+02 -.881E+01 0.317E+02 -.674E+02 -.135E+01 -.102E+01 0.418E+00 -.117E-03 0.176E-02 0.923E-03
0.126E+02 -.343E+02 -.307E+02 -.127E+02 0.332E+02 0.322E+02 0.175E+00 0.108E+01 -.154E+01 0.452E-04 0.120E-02 0.109E-03
-.880E-01 0.337E+02 0.203E+01 0.114E+00 -.329E+02 -.285E+01 -.359E-01 -.791E+00 0.817E+00 -.347E-04 0.368E-03 -.881E-04
-.285E+01 0.214E+03 0.515E+02 0.285E+01 -.213E+03 -.530E+02 -.377E-02 -.106E+01 0.144E+01 -.310E-06 -.477E-03 -.139E-03
0.199E+01 0.349E+02 0.104E+01 -.193E+01 -.340E+02 -.114E+00 -.628E-01 -.976E+00 -.962E+00 0.145E-04 0.319E-03 -.372E-04
-.274E+01 0.216E+03 -.502E+02 0.276E+01 -.215E+03 0.517E+02 -.130E-01 -.131E+01 -.143E+01 0.198E-05 -.667E-03 -.178E-03
0.471E+01 -.389E+03 0.195E+02 -.717E+00 0.390E+03 -.180E+02 -.406E+01 -.105E+01 -.149E+01 0.154E-02 0.312E-02 0.342E-02
-.384E+00 0.147E+03 0.225E+01 0.355E+00 -.147E+03 -.262E+01 0.296E-01 0.146E+00 0.372E+00 -.370E-05 -.193E-03 -.357E-04
-.503E+00 0.922E+02 0.147E+01 0.448E+00 -.917E+02 -.140E+01 0.578E-01 -.516E+00 -.731E-01 -.624E-05 0.292E-04 -.113E-03
-.173E+00 0.144E+03 -.453E+01 0.156E+00 -.144E+03 0.468E+01 0.136E-01 0.436E+00 -.160E+00 0.713E-06 -.178E-03 0.737E-04
0.239E+00 0.842E+02 0.233E+01 -.259E+00 -.846E+02 -.180E+01 0.180E-01 0.427E+00 -.518E+00 0.541E-05 0.115E-03 -.586E-04
-.232E+01 -.332E+02 0.391E+02 0.234E+01 0.324E+02 -.400E+02 0.131E-01 0.797E+00 0.809E+00 -.144E-03 0.101E-02 -.287E-03
0.851E+01 -.566E+01 -.345E+02 -.826E+01 0.831E+01 0.354E+02 -.241E+00 -.270E+01 -.880E+00 0.141E-03 0.158E-02 -.754E-03
0.126E+01 0.338E+02 0.356E-01 -.107E+01 -.328E+02 -.564E+00 -.187E+00 -.948E+00 0.523E+00 -.490E-04 0.660E-03 0.252E-03
-.288E+01 0.217E+03 0.509E+02 0.290E+01 -.215E+03 -.523E+02 -.180E-01 -.136E+01 0.146E+01 -.561E-05 -.650E-03 0.172E-03
0.174E+01 0.276E+02 -.607E+01 -.180E+01 -.270E+02 0.620E+01 0.512E-01 -.599E+00 -.125E+00 0.344E-04 0.701E-03 -.124E-03
-.293E+01 0.214E+03 -.524E+02 0.295E+01 -.213E+03 0.540E+02 -.170E-01 -.103E+01 -.162E+01 0.429E-05 -.461E-03 0.144E-03
-.163E+00 0.146E+03 0.308E+01 0.149E+00 -.147E+03 -.354E+01 0.199E-01 0.562E+00 0.470E+00 -.354E-06 -.348E-03 -.727E-04
0.661E-01 0.900E+02 -.203E+01 -.280E-01 -.901E+02 0.177E+01 -.298E-01 0.144E+00 0.216E+00 0.840E-05 0.809E-04 0.723E-04
-.414E+00 0.146E+03 -.182E+01 0.372E+00 -.147E+03 0.233E+01 0.465E-01 0.515E+00 -.513E+00 -.256E-05 -.356E-03 0.351E-04
-.244E+00 0.933E+02 0.293E+00 0.297E+00 -.928E+02 -.263E+00 -.300E-01 -.488E+00 -.416E-01 -.783E-05 0.314E-05 0.944E-04
-.701E+01 0.120E+02 0.652E+02 0.695E+01 -.100E+02 -.654E+02 0.864E-01 -.193E+01 0.215E+00 0.149E-03 0.160E-02 0.724E-03
-.104E+02 -.389E+02 -.354E+02 0.999E+01 0.380E+02 0.368E+02 0.379E+00 0.100E+01 -.138E+01 -.682E-04 0.145E-02 0.166E-03
-.122E+00 0.366E+02 0.111E+01 0.539E-01 -.355E+02 -.217E+01 0.905E-01 -.108E+01 0.108E+01 0.356E-04 0.375E-03 -.870E-04
-.278E+01 0.214E+03 0.513E+02 0.277E+01 -.213E+03 -.528E+02 0.134E-01 -.107E+01 0.149E+01 0.526E-05 -.475E-03 -.141E-03
-.105E+01 0.317E+02 -.164E+01 0.120E+01 -.312E+02 0.234E+01 -.148E+00 -.567E+00 -.698E+00 -.209E-04 0.370E-03 -.409E-04
-.278E+01 0.215E+03 -.504E+02 0.278E+01 -.214E+03 0.518E+02 0.167E-03 -.126E+01 -.143E+01 -.911E-06 -.653E-03 -.164E-03
-.172E+00 0.147E+03 0.248E+01 0.143E+00 -.147E+03 -.280E+01 0.303E-01 0.134E+00 0.345E+00 0.310E-05 -.193E-03 -.398E-04
0.540E+00 0.922E+02 0.139E+01 -.473E+00 -.917E+02 -.133E+01 -.604E-01 -.418E+00 -.787E-01 0.447E-05 0.401E-04 -.108E-03
-.282E+00 0.145E+03 -.391E+01 0.259E+00 -.145E+03 0.417E+01 0.319E-01 0.381E+00 -.253E+00 -.104E-05 -.183E-03 0.731E-04
-.238E+00 0.867E+02 0.207E+01 0.266E+00 -.871E+02 -.158E+01 -.142E-01 0.360E+00 -.484E+00 -.462E-05 0.132E-03 -.579E-04
0.875E+01 -.252E+02 0.374E+02 -.902E+01 0.243E+02 -.381E+02 0.252E+00 0.924E+00 0.740E+00 0.126E-03 0.113E-02 -.367E-03
-.101E+02 0.448E+01 -.488E+02 0.996E+01 -.365E+01 0.504E+02 0.136E+00 -.758E+00 -.157E+01 -.149E-03 0.155E-02 -.649E-03
-.688E-01 0.375E+02 -.127E+01 0.471E-01 -.367E+02 0.651E+00 0.279E-01 -.867E+00 0.618E+00 0.426E-04 0.707E-03 0.254E-03
-.294E+01 0.217E+03 0.509E+02 0.294E+01 -.216E+03 -.524E+02 -.510E-04 -.135E+01 0.146E+01 0.915E-05 -.613E-03 0.141E-03
-.226E+01 0.324E+02 -.311E+01 0.219E+01 -.318E+02 0.330E+01 0.982E-01 -.595E+00 -.203E+00 -.307E-04 0.773E-03 -.104E-03
-.289E+01 0.215E+03 -.522E+02 0.289E+01 -.214E+03 0.538E+02 0.688E-02 -.110E+01 -.153E+01 0.461E-06 -.440E-03 0.166E-03
0.112E+02 -.378E+03 -.351E+02 -.143E+02 0.381E+03 0.321E+02 0.304E+01 -.235E+01 0.291E+01 -.245E-02 0.306E-02 -.297E-02
0.827E+01 -.160E+03 -.347E+01 -.119E+02 0.160E+03 0.253E+02 0.360E+01 -.303E+00 -.219E+02 0.907E-03 0.523E-02 0.188E-02
0.321E+01 -.442E+03 0.117E+01 0.188E+02 0.463E+03 0.499E+01 -.220E+02 -.213E+02 -.616E+01 0.362E-04 0.217E-02 0.117E-03
0.259E+02 0.630E+03 0.498E+02 -.496E+02 -.651E+03 -.563E+02 0.237E+02 0.210E+02 0.645E+01 0.218E-04 -.607E-03 -.269E-03
0.262E+02 0.631E+03 -.498E+02 -.501E+02 -.652E+03 0.563E+02 0.239E+02 0.210E+02 -.652E+01 -.104E-04 -.148E-02 -.286E-03
-.466E+01 -.428E+03 0.877E+01 0.266E+02 0.450E+03 -.150E+02 -.220E+02 -.216E+02 0.621E+01 0.374E-04 0.231E-02 -.410E-03
0.197E+02 -.402E+03 -.137E+03 -.193E+02 0.419E+03 0.158E+03 -.459E+00 -.173E+02 -.205E+02 0.986E-03 0.388E-02 -.161E-02
0.264E+02 0.630E+03 0.508E+02 -.503E+02 -.651E+03 -.572E+02 0.239E+02 0.209E+02 0.638E+01 0.153E-04 -.145E-02 0.290E-03
0.260E+02 0.623E+03 -.503E+02 -.498E+02 -.643E+03 0.560E+02 0.238E+02 0.202E+02 -.572E+01 0.168E-04 -.558E-03 0.244E-03
0.335E+02 -.285E+03 0.185E+02 -.525E+02 0.281E+03 0.869E+01 0.190E+02 0.417E+01 -.272E+02 -.453E-03 0.358E-02 0.123E-02
-.482E+02 -.440E+03 -.556E+01 0.704E+02 0.461E+03 0.108E+02 -.222E+02 -.210E+02 -.520E+01 -.256E-03 0.241E-02 0.309E-03
0.260E+02 0.630E+03 0.500E+02 -.496E+02 -.651E+03 -.564E+02 0.236E+02 0.212E+02 0.642E+01 -.104E-04 -.580E-03 -.267E-03
0.261E+02 0.629E+03 -.497E+02 -.499E+02 -.650E+03 0.562E+02 0.238E+02 0.209E+02 -.645E+01 -.147E-04 -.149E-02 -.291E-03
-.418E+02 -.452E+03 0.106E+02 0.630E+02 0.474E+03 -.170E+02 -.212E+02 -.219E+02 0.639E+01 -.336E-03 0.200E-02 -.252E-03
-.164E+02 -.220E+03 -.225E+02 0.156E+02 0.219E+03 0.488E+01 0.781E+00 0.725E+00 0.177E+02 -.124E-02 0.550E-02 -.182E-02
0.262E+02 0.630E+03 0.510E+02 -.501E+02 -.651E+03 -.574E+02 0.239E+02 0.209E+02 0.638E+01 -.285E-04 -.145E-02 0.304E-03
0.262E+02 0.626E+03 -.506E+02 -.500E+02 -.646E+03 0.565E+02 0.238E+02 0.206E+02 -.592E+01 -.113E-05 -.566E-03 0.248E-03
0.402E+02 -.875E+02 0.308E+02 -.453E+02 0.885E+02 -.352E+02 0.512E+01 -.104E+01 0.439E+01 -.157E-04 0.334E-03 -.680E-05
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.800E+00 -.469E+01 0.218E-04 -.820E-04 0.244E-05
-.417E+02 0.111E+03 0.313E+02 0.470E+02 -.112E+03 -.360E+02 -.531E+01 0.874E+00 0.470E+01 -.589E-05 -.237E-03 -.703E-05
0.403E+02 -.863E+02 -.277E+02 -.453E+02 0.874E+02 0.320E+02 0.500E+01 -.111E+01 -.431E+01 -.125E-03 0.375E-03 0.102E-03
0.858E+01 -.966E+02 0.155E+02 -.838E+01 0.100E+03 -.211E+02 -.117E+00 -.379E+01 0.562E+01 0.322E-03 0.792E-03 -.308E-03
-.417E+02 0.111E+03 -.308E+02 0.470E+02 -.112E+03 0.355E+02 -.530E+01 0.893E+00 -.470E+01 -.515E-05 -.234E-03 0.157E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.529E+01 0.919E+00 0.463E+01 0.180E-04 -.846E-04 0.234E-05
-.210E+02 -.128E+03 0.276E+02 0.253E+02 0.135E+03 -.281E+02 -.429E+01 -.655E+01 0.621E+00 -.535E-04 0.470E-03 0.247E-03
0.389E+02 -.850E+02 0.296E+02 -.442E+02 0.860E+02 -.339E+02 0.527E+01 -.103E+01 0.427E+01 0.265E-04 0.369E-03 0.478E-04
-.415E+02 0.111E+03 -.310E+02 0.468E+02 -.112E+03 0.357E+02 -.530E+01 0.868E+00 -.468E+01 0.214E-04 -.899E-04 -.729E-06
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.875E+00 0.470E+01 0.160E-04 -.239E-03 -.315E-04
0.322E+02 -.862E+02 -.307E+02 -.370E+02 0.873E+02 0.350E+02 0.482E+01 -.104E+01 -.429E+01 -.213E-03 0.348E-03 0.125E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.867E+00 -.470E+01 0.285E-04 -.241E-03 0.390E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.528E+01 0.871E+00 0.466E+01 0.345E-04 -.861E-04 -.177E-04
0.653E+01 -.494E+02 -.257E+01 -.680E+01 0.414E+02 0.227E+01 0.226E+00 0.748E+01 0.238E+00 0.491E-04 -.116E-02 -.582E-04
0.301E+02 -.595E+03 -.611E+02 -.359E+02 0.609E+03 0.614E+02 0.580E+01 -.140E+02 -.286E+00 0.281E-03 -.404E-04 0.761E-03
-.209E+03 -.823E+03 -.474E+02 0.253E+03 0.838E+03 0.379E+02 -.441E+02 -.153E+02 0.951E+01 -.344E-02 0.221E-02 -.240E-02
0.125E+03 -.867E+03 0.334E+03 -.143E+03 0.886E+03 -.370E+03 0.180E+02 -.183E+02 0.367E+02 0.152E-02 0.160E-02 0.392E-02
0.380E+02 -.803E+03 -.319E+03 -.473E+02 0.816E+03 0.364E+03 0.936E+01 -.131E+02 -.443E+02 -.149E-02 0.195E-02 -.525E-02
0.189E+03 -.749E+03 -.295E+02 -.211E+03 0.759E+03 0.356E+02 0.217E+02 -.995E+01 -.604E+01 0.367E-02 0.396E-02 0.223E-02
0.939E+01 -.814E+03 -.217E+02 -.825E+01 0.863E+03 0.231E+02 -.114E+01 -.481E+02 -.134E+01 0.406E-04 -.455E-02 -.170E-03
-.237E+03 -.701E+03 0.230E+03 0.270E+03 0.705E+03 -.246E+03 -.328E+02 -.326E+01 0.153E+02 -.150E-02 0.403E-02 0.617E-02
-----------------------------------------------------------------------------------------------
-.749E+02 0.731E+02 0.350E+02 -.171E-12 -.455E-12 -.853E-13 0.750E+02 -.732E+02 -.350E+02 -.206E-02 0.439E-01 0.516E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51136 7.79717 0.67891 0.000041 0.014727 0.004992
6.51509 9.75602 4.81739 -0.003822 0.015334 -0.002236
0.76352 7.79012 2.08907 0.000988 0.012399 -0.000076
0.76687 9.71476 3.44839 -0.015387 -0.003447 0.006109
6.60209 13.73772 4.76123 -0.036159 -0.017495 -0.003371
0.80178 13.62444 3.30233 0.075705 0.014177 0.018804
6.50950 11.62107 0.71239 -0.009847 0.002523 0.001738
6.48222 5.82253 4.79355 -0.002184 -0.007758 -0.006647
0.76701 11.61746 2.09307 -0.003525 -0.026863 -0.040109
0.73323 5.80315 3.39966 0.003847 -0.000716 0.003434
2.71151 16.69883 5.60347 -0.061567 0.012675 0.071747
6.51440 7.80362 6.12508 0.000869 0.001684 0.003731
6.51457 9.73609 10.16958 0.002481 0.009212 -0.010688
0.76717 7.84038 7.52634 -0.004050 -0.009552 -0.009614
0.77268 9.83394 8.80278 -0.002333 -0.006215 0.011815
6.52782 13.61932 10.30899 0.028976 0.021922 -0.011703
0.79213 13.76737 8.89630 0.010715 -0.051034 -0.000401
6.52272 11.75909 6.07772 0.007093 -0.014568 -0.005688
6.48337 5.80523 10.21525 0.001321 -0.002500 -0.002472
0.77714 11.82660 7.48510 -0.010740 0.003937 0.008516
0.73809 5.83627 8.83138 -0.001199 0.002299 0.000171
2.67819 7.79687 0.67939 0.005438 0.000821 0.009283
2.68226 9.76332 4.81687 0.008001 -0.029493 -0.048273
4.59425 7.80144 2.08812 0.004368 0.011120 -0.001421
4.59907 9.72523 3.45202 0.022145 0.008734 -0.012306
2.71229 13.70930 4.71484 0.019334 0.012963 0.032755
4.67193 13.70448 3.36104 -0.063817 0.055618 0.022091
2.70678 11.61692 0.74109 0.021646 -0.020426 0.019574
2.64826 5.82173 4.79174 0.002596 -0.009714 -0.012177
4.62305 11.66237 2.14111 -0.001259 0.003014 0.006578
4.56553 5.81358 3.40165 0.003839 0.006591 -0.001782
2.67595 7.80731 6.11638 0.000968 -0.035005 0.026937
2.68650 9.74076 10.18182 0.005884 0.003077 -0.012398
4.59187 7.81832 7.51604 0.008765 0.009579 0.000674
4.59697 9.79771 8.80247 0.013242 -0.005348 0.007445
2.70939 13.59922 10.33517 -0.009871 0.009088 0.016191
4.59995 13.71638 8.87927 -0.015653 0.075090 -0.029125
2.69236 11.75876 6.07524 0.005785 0.031444 0.003753
2.65320 5.80494 10.21710 0.003567 -0.010095 -0.005081
4.60423 11.78031 7.48933 0.020908 -0.005816 -0.006142
4.56714 5.82356 8.82796 0.001095 -0.000195 0.002502
4.50069 16.79249 8.08752 -0.054229 0.037248 -0.064803
2.60861 14.99711 5.68887 -0.012269 -0.061575 -0.106349
0.86458 14.93253 2.25761 -0.014430 0.001944 0.003455
2.56629 4.51666 5.85746 -0.003972 0.008314 0.002071
0.64850 4.49313 2.34008 0.000886 0.004784 0.006719
2.78917 14.92233 0.51047 0.004154 0.008706 0.007445
0.84990 15.30722 8.44697 -0.016978 0.134796 -0.169737
2.56609 4.50053 0.44539 -0.001862 -0.001665 -0.002060
0.65108 4.55563 7.73714 -0.000536 0.007331 0.005083
6.70912 14.95841 5.84106 0.009141 0.011483 0.013004
4.73136 14.97244 2.26943 -0.006061 -0.018563 0.009075
6.39617 4.51874 5.86071 0.000008 0.001343 -0.004055
4.48299 4.50576 2.33908 -0.000110 0.002423 0.007487
6.59913 14.94420 0.48437 0.004515 0.004907 -0.012519
4.53714 15.12559 8.07203 0.043931 0.009904 0.021152
6.39776 4.50022 0.44314 0.001087 0.002246 -0.006783
4.48208 4.53595 7.74193 -0.000799 0.004248 0.005435
0.09285 15.04830 1.61511 -0.001014 0.013642 -0.015774
7.15577 4.43790 6.51357 0.003869 -0.003798 0.003140
1.40707 4.40265 1.68865 0.004291 -0.000126 -0.000714
2.01880 15.04962 1.15703 -0.015883 0.000707 0.006480
0.87190 15.84408 7.59069 0.089276 -0.044236 0.060309
7.15654 4.40687 1.09403 0.002687 -0.001804 0.001819
1.41394 4.45740 7.09014 0.004895 0.003598 -0.002448
7.26115 15.77083 5.73314 -0.007287 -0.005043 0.040333
3.94311 15.08631 1.64761 0.023096 -0.006450 -0.006366
3.32596 4.42659 6.50835 0.005202 0.006675 0.003572
5.24160 4.41495 1.68751 0.001720 -0.003078 -0.000289
5.83687 15.06334 1.14733 0.004675 -0.005918 0.010096
3.32480 4.41073 1.09687 0.004091 -0.002437 0.002972
5.24301 4.44476 7.09156 0.005126 -0.001069 0.000432
3.32455 19.10345 7.11129 -0.045934 -0.468460 -0.063113
3.37082 17.44421 7.01784 0.064660 -0.025448 0.037767
5.99731 17.26172 7.77987 -0.122186 -0.016887 0.042972
2.03443 17.31776 4.26603 0.027626 0.005933 0.113829
4.19665 17.18745 9.61054 0.013250 -0.001772 -0.108112
1.07324 16.73805 6.33414 0.017898 -0.060649 0.063962
3.34973 20.06594 7.14190 0.005776 0.582708 0.056570
4.24588 16.71098 4.89165 -0.076514 -0.205750 -0.019190
-----------------------------------------------------------------------------------
total drift: 0.027273 -0.013380 0.048369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9895704444 eV
energy without entropy= -445.9100986545 energy(sigma->0) = -445.96307985
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.924 0.057 1.705
2 0.723 0.929 0.061 1.714
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.920 0.173 1.799
6 0.714 0.919 0.154 1.787
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.940 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.888 0.452 1.936
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.703
15 0.723 0.917 0.060 1.700
16 0.719 0.903 0.153 1.775
17 0.709 0.908 0.187 1.803
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.931 0.062 1.715
24 0.725 0.923 0.057 1.705
25 0.723 0.933 0.062 1.719
26 0.706 0.923 0.183 1.812
27 0.715 0.902 0.151 1.769
28 0.727 0.940 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.710
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.707
36 0.719 0.907 0.154 1.780
37 0.707 0.904 0.176 1.786
38 0.727 0.921 0.056 1.704
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.697
41 0.706 0.914 0.149 1.769
42 0.628 0.946 0.476 2.050
43 1.244 2.951 0.006 4.201
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.195
48 1.241 2.952 0.008 4.201
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.964 0.005 4.207
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.130 0.006 0.000 0.136
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.007 0.001 0.144
74 1.008 2.073 0.006 3.088
75 1.475 3.746 0.006 5.227
76 1.473 3.750 0.005 5.228
77 1.474 3.748 0.006 5.227
78 1.471 3.739 0.003 5.213
79 1.471 3.750 0.007 5.228
80 1.475 3.731 0.004 5.210
--------------------------------------------------
tot 61.81 110.32 5.03 177.16
total amount of memory used by VASP MPI-rank0 810208. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9193. 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): 768.957
User time (sec): 767.169
System time (sec): 1.788
Elapsed time (sec): 769.187
Maximum memory used (kb): 1583696.
Average memory used (kb): N/A
Minor page faults: 170370
Major page faults: 0
Voluntary context switches: 10039