./iterations/neb0_image05_iter19_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 12:19:28
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 0.849 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.542 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.69 5 2.35 26 2.35 9 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.331 0.657 0.523- 76 1.60 43 1.63 78 1.64 74 1.71
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.69 17 2.34 7 2.36 37 2.36
17 0.099 0.541 0.825- 48 1.65 16 2.34 36 2.36 20 2.42
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.37 17 2.42
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.353 0.539 0.433- 43 1.67 6 2.35 27 2.36 38 2.39
27 0.607 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.352 0.459 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.460 0.196- 25 2.33 7 2.36 28 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38
36 0.350 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.598 0.540 0.824- 56 1.67 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.37 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.464 0.691- 38 2.37 18 2.38 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.605 0.660 0.742- 75 1.60 77 1.60 56 1.63 74 1.75
43 0.352 0.593 0.521- 11 1.63 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.126 0.600 0.763- 63 0.99 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.856 0.594 0.529- 66 0.98 5 1.66
52 0.615 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.592 0.596 0.742- 42 1.63 37 1.67
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.050 0.626 0.720- 48 0.99
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.946 0.621 0.525- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.440 0.748 0.650- 79 1.03
74 0.471 0.686 0.627- 11 1.71 42 1.75 80 1.75
75 0.804 0.677 0.720- 42 1.60
76 0.341 0.679 0.384- 11 1.60
77 0.549 0.681 0.876- 42 1.60
78 0.129 0.668 0.565- 11 1.64
79 0.427 0.787 0.670- 73 1.03
80 0.574 0.725 0.515- 74 1.75
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)
0.848648430 0.307332160 0.063020070
0.849192910 0.385188960 0.444550790
0.098561590 0.307160450 0.192688720
0.098731880 0.383293530 0.317701980
0.857205590 0.541607110 0.436498280
0.102941380 0.537354480 0.306836470
0.847645430 0.458639980 0.066150230
0.845058180 0.229481710 0.442003300
0.099237530 0.458408200 0.192204950
0.094929610 0.228732910 0.314061080
0.331125460 0.657380740 0.522758300
0.848980490 0.307826330 0.564741570
0.849232100 0.383963440 0.939124970
0.098759150 0.308506120 0.693977870
0.099767190 0.386721880 0.812542740
0.849228110 0.537040570 0.949198900
0.099085900 0.541080650 0.824839960
0.850547230 0.464042570 0.561787620
0.845099760 0.228700970 0.942520010
0.099552690 0.464723260 0.691062120
0.095183740 0.229693080 0.815036920
0.348630200 0.307327080 0.063107080
0.349361050 0.384760570 0.443838250
0.598703590 0.307444410 0.192658530
0.599667230 0.383584600 0.317867310
0.352831290 0.539181720 0.432894200
0.606506040 0.539256880 0.309924900
0.351767880 0.458535780 0.067485840
0.344983350 0.229222670 0.441824960
0.600771740 0.459611210 0.196120410
0.595065750 0.228953960 0.314101600
0.348420160 0.307549700 0.564697730
0.349979820 0.384028850 0.939560650
0.598695550 0.308069310 0.693272440
0.599538620 0.386051450 0.812196130
0.350426100 0.536774960 0.950708720
0.598174620 0.539982880 0.823851700
0.350391910 0.463168210 0.562847040
0.345092030 0.228699680 0.942645060
0.600660590 0.464455290 0.691432760
0.595033480 0.229451790 0.814976630
0.605177140 0.659905030 0.741914040
0.352141710 0.593320910 0.520940970
0.112136920 0.589684660 0.211013650
0.334046590 0.177895910 0.540958970
0.083784160 0.177047880 0.215937790
0.362546210 0.589041260 0.046381260
0.126110920 0.599927360 0.763350470
0.333923920 0.177142820 0.041113810
0.084127070 0.178931020 0.714359780
0.855973810 0.593857350 0.529185100
0.614526920 0.590355070 0.210657360
0.833890380 0.178227540 0.541323410
0.584129700 0.177301990 0.215860010
0.862347830 0.589651760 0.044013800
0.591638420 0.595774080 0.742397150
0.834041710 0.177164090 0.041032650
0.583944370 0.178586970 0.714594560
0.012506360 0.593638700 0.150686850
0.933159230 0.174933520 0.601478860
0.182849190 0.173525930 0.155843430
0.262462780 0.593601080 0.106089860
0.050483090 0.625770880 0.720337490
0.933037000 0.173656740 0.101209770
0.183606900 0.175332150 0.654483260
0.946124310 0.621084840 0.525196730
0.513849190 0.594091920 0.150782450
0.433157620 0.174544510 0.601186890
0.683113100 0.173746940 0.155694790
0.763005700 0.593664600 0.104650360
0.433003340 0.173664960 0.101209500
0.683342290 0.175168390 0.654573280
0.439648450 0.747821250 0.649718010
0.470761690 0.686050560 0.626638810
0.803645580 0.677163990 0.720239940
0.340893970 0.678663200 0.384312110
0.549178370 0.680901810 0.875731850
0.129222980 0.667883920 0.565223660
0.427481000 0.787408210 0.669533150
0.573607380 0.725310420 0.515076730
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)
0.84864843 0.30733216 0.06302007
0.84919291 0.38518896 0.44455079
0.09856159 0.30716045 0.19268872
0.09873188 0.38329353 0.31770198
0.85720559 0.54160711 0.43649828
0.10294138 0.53735448 0.30683647
0.84764543 0.45863998 0.06615023
0.84505818 0.22948171 0.44200330
0.09923753 0.45840820 0.19220495
0.09492961 0.22873291 0.31406108
0.33112546 0.65738074 0.52275830
0.84898049 0.30782633 0.56474157
0.84923210 0.38396344 0.93912497
0.09875915 0.30850612 0.69397787
0.09976719 0.38672188 0.81254274
0.84922811 0.53704057 0.94919890
0.09908590 0.54108065 0.82483996
0.85054723 0.46404257 0.56178762
0.84509976 0.22870097 0.94252001
0.09955269 0.46472326 0.69106212
0.09518374 0.22969308 0.81503692
0.34863020 0.30732708 0.06310708
0.34936105 0.38476057 0.44383825
0.59870359 0.30744441 0.19265853
0.59966723 0.38358460 0.31786731
0.35283129 0.53918172 0.43289420
0.60650604 0.53925688 0.30992490
0.35176788 0.45853578 0.06748584
0.34498335 0.22922267 0.44182496
0.60077174 0.45961121 0.19612041
0.59506575 0.22895396 0.31410160
0.34842016 0.30754970 0.56469773
0.34997982 0.38402885 0.93956065
0.59869555 0.30806931 0.69327244
0.59953862 0.38605145 0.81219613
0.35042610 0.53677496 0.95070872
0.59817462 0.53998288 0.82385170
0.35039191 0.46316821 0.56284704
0.34509203 0.22869968 0.94264506
0.60066059 0.46445529 0.69143276
0.59503348 0.22945179 0.81497663
0.60517714 0.65990503 0.74191404
0.35214171 0.59332091 0.52094097
0.11213692 0.58968466 0.21101365
0.33404659 0.17789591 0.54095897
0.08378416 0.17704788 0.21593779
0.36254621 0.58904126 0.04638126
0.12611092 0.59992736 0.76335047
0.33392392 0.17714282 0.04111381
0.08412707 0.17893102 0.71435978
0.85597381 0.59385735 0.52918510
0.61452692 0.59035507 0.21065736
0.83389038 0.17822754 0.54132341
0.58412970 0.17730199 0.21586001
0.86234783 0.58965176 0.04401380
0.59163842 0.59577408 0.74239715
0.83404171 0.17716409 0.04103265
0.58394437 0.17858697 0.71459456
0.01250636 0.59363870 0.15068685
0.93315923 0.17493352 0.60147886
0.18284919 0.17352593 0.15584343
0.26246278 0.59360108 0.10608986
0.05048309 0.62577088 0.72033749
0.93303700 0.17365674 0.10120977
0.18360690 0.17533215 0.65448326
0.94612431 0.62108484 0.52519673
0.51384919 0.59409192 0.15078245
0.43315762 0.17454451 0.60118689
0.68311310 0.17374694 0.15569479
0.76300570 0.59366460 0.10465036
0.43300334 0.17366496 0.10120950
0.68334229 0.17516839 0.65457328
0.43964845 0.74782125 0.64971801
0.47076169 0.68605056 0.62663881
0.80364558 0.67716399 0.72023994
0.34089397 0.67866320 0.38431211
0.54917837 0.68090181 0.87573185
0.12922298 0.66788392 0.56522366
0.42748100 0.78740821 0.66953315
0.57360738 0.72531042 0.51507673
position of ions in cartesian coordinates (Angst):
6.50327778 7.78355575 0.68296488
6.50745019 9.75537264 4.81771249
0.75528732 7.77920699 2.08821776
0.75659227 9.70736860 3.44301896
6.56885216 13.71684999 4.73044535
0.78885009 13.60914703 3.32526660
6.49559169 11.61560786 0.71688724
6.47576534 5.81189968 4.79010468
0.76046712 11.60973775 2.08297502
0.72745509 5.79293543 3.40356158
2.53744751 16.64895610 5.66526761
6.50582239 7.79607120 6.12025123
6.50775051 9.72433487 10.17754147
0.75680124 7.81328770 7.52081861
0.76452595 9.79419568 8.80573693
6.50771993 13.60119688 10.28671527
0.75930516 13.70351676 8.93900510
6.51782848 11.75243494 6.08823850
6.47608397 5.79212651 10.21433440
0.76288222 11.76967423 7.48921987
0.72940252 5.81725288 8.83276701
2.67158809 7.78342709 0.68390783
2.67718866 9.74452315 4.80999051
4.58792548 7.78639862 2.08789058
4.59530995 9.71474030 3.44481068
2.70378146 13.65542408 4.69138700
4.64771644 13.65732759 3.35873672
2.69563244 11.61296887 0.73136159
2.64364191 5.80533918 4.78817197
4.60377392 11.64020543 2.12540787
4.56004835 5.79853378 3.40400071
2.66997853 7.78906521 6.11977612
2.68193036 9.72599146 10.18226305
4.58786387 7.80222496 7.51317368
4.59432440 9.77721623 8.80198063
2.68535025 13.59446999 10.30307758
4.58387193 13.67571442 8.92829507
2.68508825 11.73029072 6.09971971
2.64447474 5.79209384 10.21568960
4.60292217 11.76288757 7.49323659
4.55980106 5.81114192 8.83211363
4.63753294 16.71288677 8.04031535
2.69849714 15.02656403 5.64557274
0.85931643 14.93447164 2.28680979
2.55983242 4.50542740 5.86251301
0.64204640 4.48395002 2.34017397
2.77822786 14.91817676 0.50264577
0.96640059 15.19388030 8.27262751
2.55889239 4.48635449 0.44556105
0.64467415 4.53164280 7.74170267
6.55941290 15.04015002 5.73491652
4.70918124 14.95145057 2.28294858
6.39018537 4.51382632 5.86646254
4.47624430 4.49038566 2.33933105
6.60825766 14.93363840 0.47698899
4.53378438 15.08869350 8.04555094
6.39134503 4.48689318 0.44468150
4.47482410 4.52292932 7.74424704
0.09583749 15.03461244 1.63303257
7.15089250 4.43040131 6.51838279
1.40119163 4.39475241 1.68891577
2.01127853 15.03365967 1.14972340
0.38685697 15.84839846 7.80648467
7.14995583 4.39806533 1.09683659
1.40699804 4.44049710 7.09280525
7.25024520 15.72971887 5.69169351
3.93767773 15.04609078 1.63406861
3.31933016 4.42054917 6.51521864
5.23476400 4.40034975 1.68730492
5.84698898 15.03526839 1.13412316
3.31814789 4.39827351 1.09683367
5.23652030 4.43634968 7.09378082
3.36907004 18.93947054 7.04116300
3.60749391 17.37505369 6.79104771
6.15841644 17.14999064 7.80542749
2.61230458 17.18795994 4.16489026
4.20840877 17.24465542 9.49053375
0.99024862 16.91496173 6.12547576
3.27582965 19.94205781 7.25590483
4.39561071 18.36935676 5.58202044
--------------------------------------------------------------------------------------------------------
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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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 2353
Maximum index for augmentation-charges 4209 (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) : 0.2090238E+04 (-0.1160754E+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 = 23054.35951714
-Hartree energ DENC = -37239.09672732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81457538
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00196862
eigenvalues EBANDS = -534.92831401
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.23837269 eV
energy without entropy = 2090.23640407 energy(sigma->0) = 2090.23771649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2229788E+04 (-0.2136215E+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 = 23054.35951714
-Hartree energ DENC = -37239.09672732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81457538
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00347265
eigenvalues EBANDS = -2764.71779386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.54960313 eV
energy without entropy = -139.55307578 energy(sigma->0) = -139.55076068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3225423E+03 (-0.3181392E+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 = 23054.35951714
-Hartree energ DENC = -37239.09672732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81457538
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01179532
eigenvalues EBANDS = -3087.24480929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.09188652 eV
energy without entropy = -462.08009120 energy(sigma->0) = -462.08795475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1327556E+02 (-0.1322805E+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 = 23054.35951714
-Hartree energ DENC = -37239.09672732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81457538
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02998139
eigenvalues EBANDS = -3100.50218799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.36745129 eV
energy without entropy = -475.33746990 energy(sigma->0) = -475.35745749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4912225E+00 (-0.4908929E+00)
number of electron 325.9999638 magnetization
augmentation part 12.2337094 magnetization
Broyden mixing:
rms(total) = 0.42863E+01 rms(broyden)= 0.42830E+01
rms(prec ) = 0.44866E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37239.09672732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81457538
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03030368
eigenvalues EBANDS = -3100.99308823
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.85867383 eV
energy without entropy = -475.82837015 energy(sigma->0) = -475.84857260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2569725E+02 (-0.1687140E+02)
number of electron 325.9999687 magnetization
augmentation part 8.6251203 magnetization
Broyden mixing:
rms(total) = 0.33859E+01 rms(broyden)= 0.33838E+01
rms(prec ) = 0.36350E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
0.6737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37642.59993252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40116389
PAW double counting = 19871.97548429 -19203.17172238
entropy T*S EENTRO = -0.00771258
eigenvalues EBANDS = -2692.00009827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.16142622 eV
energy without entropy = -450.15371365 energy(sigma->0) = -450.15885537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2036
total energy-change (2. order) : 0.2787374E+00 (-0.1229955E+02)
number of electron 325.9999679 magnetization
augmentation part 9.4103937 magnetization
Broyden mixing:
rms(total) = 0.19157E+01 rms(broyden)= 0.19135E+01
rms(prec ) = 0.20501E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8264
1.1902 0.4626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37660.53418630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.86994052
PAW double counting = 24533.82014928 -23863.87765287
entropy T*S EENTRO = -0.00868436
eigenvalues EBANDS = -2675.39364647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.88268884 eV
energy without entropy = -449.87400448 energy(sigma->0) = -449.87979406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3982950E+01 (-0.1149322E+01)
number of electron 325.9999683 magnetization
augmentation part 9.1432429 magnetization
Broyden mixing:
rms(total) = 0.11124E+01 rms(broyden)= 0.11097E+01
rms(prec ) = 0.11578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9188
1.3144 0.9905 0.4516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37706.13877609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.11575448
PAW double counting = 29643.27645957 -28973.81979811
entropy T*S EENTRO = 0.00328955
eigenvalues EBANDS = -2629.57805990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89973916 eV
energy without entropy = -445.90302871 energy(sigma->0) = -445.90083568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.8360038E+00 (-0.1208372E+01)
number of electron 325.9999691 magnetization
augmentation part 9.0457066 magnetization
Broyden mixing:
rms(total) = 0.66725E+00 rms(broyden)= 0.66602E+00
rms(prec ) = 0.68825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9382
1.6805 0.9371 0.4780 0.6571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37724.26545970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.46586060
PAW double counting = 32364.86420599 -31695.85422197
entropy T*S EENTRO = -0.02713466
eigenvalues EBANDS = -2612.48837701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06373539 eV
energy without entropy = -445.03660073 energy(sigma->0) = -445.05469050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2710905E+00 (-0.1772354E+00)
number of electron 325.9999688 magnetization
augmentation part 9.1771041 magnetization
Broyden mixing:
rms(total) = 0.34405E+00 rms(broyden)= 0.34397E+00
rms(prec ) = 0.35620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
2.1244 1.0941 1.0941 0.6514 0.4573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37736.77782481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.07456176
PAW double counting = 34005.97826714 -33336.62070770
entropy T*S EENTRO = -0.02496918
eigenvalues EBANDS = -2601.66336345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79264490 eV
energy without entropy = -444.76767572 energy(sigma->0) = -444.78432184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2666219E-01 (-0.1253010E+00)
number of electron 325.9999686 magnetization
augmentation part 9.1856854 magnetization
Broyden mixing:
rms(total) = 0.20018E+00 rms(broyden)= 0.19943E+00
rms(prec ) = 0.21299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
2.0456 1.3730 0.4564 0.8135 0.8375 0.8375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37755.22528378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78585847
PAW double counting = 34941.60070998 -34272.11105090
entropy T*S EENTRO = -0.02473818
eigenvalues EBANDS = -2585.08619403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.81930709 eV
energy without entropy = -444.79456892 energy(sigma->0) = -444.81106104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.5365075E-01 (-0.2204033E-01)
number of electron 325.9999687 magnetization
augmentation part 9.1764859 magnetization
Broyden mixing:
rms(total) = 0.83177E-01 rms(broyden)= 0.83082E-01
rms(prec ) = 0.91076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
2.2221 2.0522 0.4574 0.9500 0.9500 0.8129 0.8129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37754.07797260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91637856
PAW double counting = 34824.38959961 -34154.84739765
entropy T*S EENTRO = -0.02097424
eigenvalues EBANDS = -2586.36668137
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76565634 eV
energy without entropy = -444.74468210 energy(sigma->0) = -444.75866493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1154431E-01 (-0.1661190E-01)
number of electron 325.9999688 magnetization
augmentation part 9.1269865 magnetization
Broyden mixing:
rms(total) = 0.11533E+00 rms(broyden)= 0.11464E+00
rms(prec ) = 0.12593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1577
2.3558 2.3558 0.8992 0.8992 0.4589 0.7853 0.7853 0.7222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37754.63670626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20546747
PAW double counting = 34785.85726915 -34116.25281576
entropy T*S EENTRO = -0.02256512
eigenvalues EBANDS = -2586.16924147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77720066 eV
energy without entropy = -444.75463553 energy(sigma->0) = -444.76967895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.9788126E-02 (-0.5972140E-02)
number of electron 325.9999687 magnetization
augmentation part 9.1699664 magnetization
Broyden mixing:
rms(total) = 0.32683E-01 rms(broyden)= 0.31765E-01
rms(prec ) = 0.37358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1241
2.4271 2.4271 0.8870 0.8870 0.9111 0.9111 0.7488 0.4589 0.4589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37755.20720381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21044645
PAW double counting = 34698.93190118 -34029.28421063
entropy T*S EENTRO = -0.02350597
eigenvalues EBANDS = -2585.63623109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76741253 eV
energy without entropy = -444.74390656 energy(sigma->0) = -444.75957721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2546981E-02 (-0.7822555E-03)
number of electron 325.9999687 magnetization
augmentation part 9.1668755 magnetization
Broyden mixing:
rms(total) = 0.15190E-01 rms(broyden)= 0.15185E-01
rms(prec ) = 0.19198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
2.6833 2.2734 1.3937 0.9616 0.9616 0.8805 0.8805 0.7199 0.4723 0.4723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37754.80328673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24240986
PAW double counting = 34646.16118854 -33976.50457999
entropy T*S EENTRO = -0.02537788
eigenvalues EBANDS = -2586.08170466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76995951 eV
energy without entropy = -444.74458163 energy(sigma->0) = -444.76150022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2107126E-02 (-0.2822373E-03)
number of electron 325.9999687 magnetization
augmentation part 9.1613120 magnetization
Broyden mixing:
rms(total) = 0.83465E-02 rms(broyden)= 0.82811E-02
rms(prec ) = 0.11386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
2.9130 2.3328 1.8654 0.8661 0.8661 0.9977 0.9977 0.7426 0.7426 0.4648
0.4935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37754.57473297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30272174
PAW double counting = 34632.26179723 -33962.60740456
entropy T*S EENTRO = -0.02626367
eigenvalues EBANDS = -2586.36957575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77206664 eV
energy without entropy = -444.74580296 energy(sigma->0) = -444.76331208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2035572E-02 (-0.7660466E-04)
number of electron 325.9999687 magnetization
augmentation part 9.1623471 magnetization
Broyden mixing:
rms(total) = 0.63424E-02 rms(broyden)= 0.63386E-02
rms(prec ) = 0.85454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
2.9883 2.3810 2.0028 1.0721 1.0721 0.9275 0.9275 0.8742 0.8742 0.7088
0.4651 0.4915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37753.98275532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31106813
PAW double counting = 34606.79039302 -33937.13489158
entropy T*S EENTRO = -0.02624260
eigenvalues EBANDS = -2586.97306522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77410221 eV
energy without entropy = -444.74785961 energy(sigma->0) = -444.76535468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1915807E-02 (-0.9141561E-04)
number of electron 325.9999687 magnetization
augmentation part 9.1661897 magnetization
Broyden mixing:
rms(total) = 0.81301E-02 rms(broyden)= 0.81092E-02
rms(prec ) = 0.98214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
3.1714 2.4092 2.4092 1.1563 1.1563 0.8893 0.8893 0.9251 0.9251 0.9529
0.7286 0.4654 0.4901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37753.32476627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30560241
PAW double counting = 34600.31143368 -33930.65759499
entropy T*S EENTRO = -0.02588113
eigenvalues EBANDS = -2587.62620305
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77601802 eV
energy without entropy = -444.75013688 energy(sigma->0) = -444.76739097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1933999E-02 (-0.6555176E-04)
number of electron 325.9999687 magnetization
augmentation part 9.1639533 magnetization
Broyden mixing:
rms(total) = 0.34388E-02 rms(broyden)= 0.33674E-02
rms(prec ) = 0.41932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
3.4986 2.5755 2.5755 1.1057 1.1057 1.1746 1.1746 0.8907 0.8907 0.9252
0.9252 0.7216 0.4655 0.4893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37752.53797557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30603178
PAW double counting = 34608.80117600 -33939.15124572
entropy T*S EENTRO = -0.02634969
eigenvalues EBANDS = -2588.41098016
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77795202 eV
energy without entropy = -444.75160232 energy(sigma->0) = -444.76916878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1247411E-02 (-0.3187916E-04)
number of electron 325.9999687 magnetization
augmentation part 9.1633152 magnetization
Broyden mixing:
rms(total) = 0.30283E-02 rms(broyden)= 0.30239E-02
rms(prec ) = 0.33997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
4.9159 2.5437 2.5437 1.7313 1.2141 1.2141 0.9931 0.9931 0.8672 0.8672
0.8188 0.8188 0.7131 0.4655 0.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37752.03417652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30612849
PAW double counting = 34614.75405328 -33945.10410923
entropy T*S EENTRO = -0.02636250
eigenvalues EBANDS = -2588.91612429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77919943 eV
energy without entropy = -444.75283693 energy(sigma->0) = -444.77041193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.6243197E-03 (-0.1163848E-04)
number of electron 325.9999687 magnetization
augmentation part 9.1629991 magnetization
Broyden mixing:
rms(total) = 0.31891E-02 rms(broyden)= 0.31858E-02
rms(prec ) = 0.34893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
5.6072 2.8938 2.2506 2.2506 1.1558 1.1558 0.8949 0.8949 1.0470 1.0470
0.8994 0.8994 0.9047 0.7195 0.4655 0.4894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37751.60475130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30328975
PAW double counting = 34614.56808615 -33944.91521820
entropy T*S EENTRO = -0.02645112
eigenvalues EBANDS = -2589.34617037
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77982375 eV
energy without entropy = -444.75337263 energy(sigma->0) = -444.77100671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1957482E-03 (-0.4836207E-05)
number of electron 325.9999687 magnetization
augmentation part 9.1638308 magnetization
Broyden mixing:
rms(total) = 0.82542E-03 rms(broyden)= 0.80379E-03
rms(prec ) = 0.94748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
6.4083 2.8610 2.2426 2.2426 1.3383 1.3383 1.0475 1.0475 0.8883 0.8883
0.9455 0.9455 0.8472 0.8472 0.7190 0.4894 0.4655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37751.43328697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30004496
PAW double counting = 34614.67346847 -33945.01998740
entropy T*S EENTRO = -0.02635784
eigenvalues EBANDS = -2589.51529206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.78001949 eV
energy without entropy = -444.75366166 energy(sigma->0) = -444.77123355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1027281E-03 (-0.2529825E-05)
number of electron 325.9999687 magnetization
augmentation part 9.1641584 magnetization
Broyden mixing:
rms(total) = 0.10666E-02 rms(broyden)= 0.10630E-02
rms(prec ) = 0.11721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
6.9841 2.8350 2.3525 2.3525 1.4074 1.4074 1.1274 1.1274 0.8934 0.8934
0.9895 0.9895 0.4655 0.4894 0.8875 0.8875 0.7138 0.8056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37751.33323986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29958932
PAW double counting = 34613.45968274 -33943.80614233
entropy T*S EENTRO = -0.02633808
eigenvalues EBANDS = -2589.61506536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.78012222 eV
energy without entropy = -444.75378415 energy(sigma->0) = -444.77134286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6863956E-04 (-0.4578864E-06)
number of electron 325.9999687 magnetization
augmentation part 9.1641306 magnetization
Broyden mixing:
rms(total) = 0.86922E-03 rms(broyden)= 0.86905E-03
rms(prec ) = 0.96088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
7.2217 3.0148 2.5624 2.5624 1.6687 1.2978 1.2978 1.1347 1.1347 0.8919
0.8919 0.9797 0.9797 0.4655 0.4894 0.8486 0.8486 0.7206 0.7642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37751.25433822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29909215
PAW double counting = 34613.22193300 -33943.56805251
entropy T*S EENTRO = -0.02634323
eigenvalues EBANDS = -2589.69387340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.78019086 eV
energy without entropy = -444.75384763 energy(sigma->0) = -444.77140978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.5749733E-04 (-0.9971188E-06)
number of electron 325.9999687 magnetization
augmentation part 9.1640133 magnetization
Broyden mixing:
rms(total) = 0.62523E-03 rms(broyden)= 0.62455E-03
rms(prec ) = 0.67027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5618
7.5287 2.9128 2.8111 2.2032 1.9259 1.4177 1.4177 1.0767 1.0767 0.8857
0.8857 0.9643 0.9643 0.4655 0.4894 0.8965 0.8965 0.9309 0.7121 0.7742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37751.17306693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29916925
PAW double counting = 34613.93818837 -33944.28437433
entropy T*S EENTRO = -0.02635511
eigenvalues EBANDS = -2589.77520096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.78024836 eV
energy without entropy = -444.75389325 energy(sigma->0) = -444.77146332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1191597E-04 (-0.2037787E-06)
number of electron 325.9999687 magnetization
augmentation part 9.1638972 magnetization
Broyden mixing:
rms(total) = 0.28251E-03 rms(broyden)= 0.28129E-03
rms(prec ) = 0.30882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5732
7.5502 3.5637 2.6897 2.0363 2.0363 1.5359 1.5359 1.1361 1.1361 0.8890
0.8890 0.9646 0.9646 0.9590 0.9590 0.4655 0.4894 0.8598 0.8598 0.7149
0.8031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37751.14840747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29962648
PAW double counting = 34614.35770447 -33944.70454806
entropy T*S EENTRO = -0.02636055
eigenvalues EBANDS = -2589.79966648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.78026027 eV
energy without entropy = -444.75389972 energy(sigma->0) = -444.77147342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1251345E-04 (-0.3765646E-06)
number of electron 325.9999687 magnetization
augmentation part 9.1637418 magnetization
Broyden mixing:
rms(total) = 0.40977E-03 rms(broyden)= 0.40802E-03
rms(prec ) = 0.45258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
7.6635 3.8563 2.6525 2.1701 1.8540 1.5036 1.5036 1.0848 1.0848 1.2541
1.2541 0.8907 0.8907 0.9811 0.9811 0.4655 0.4894 0.8729 0.8729 0.8157
0.8157 0.7161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37751.10964186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29943062
PAW double counting = 34614.45943706 -33944.80656550
entropy T*S EENTRO = -0.02637382
eigenvalues EBANDS = -2589.83795064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.78027279 eV
energy without entropy = -444.75389897 energy(sigma->0) = -444.77148151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4817881E-05 (-0.7347143E-07)
number of electron 325.9999687 magnetization
augmentation part 9.1637418 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23054.35951714
-Hartree energ DENC = -37751.08813295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29916787
PAW double counting = 34614.15998849 -33944.50682662
entropy T*S EENTRO = -0.02637042
eigenvalues EBANDS = -2589.85949533
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.78027761 eV
energy without entropy = -444.75390719 energy(sigma->0) = -444.77148747
--------------------------------------------------------------------------------------------------------
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)
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6 -89.7886 7 -89.4837 8 -89.9411 9 -89.4909 10 -89.9342
11 -91.1991 12 -89.5679 13 -89.6156 14 -89.5782 15 -89.6657
16 -89.7413 17 -89.7701 18 -89.5845 19 -89.9278 20 -89.5914
21 -89.9365 22 -89.5901 23 -89.6494 24 -89.5927 25 -89.5971
26 -89.9596 27 -89.7899 28 -89.4510 29 -89.9440 30 -89.4765
31 -89.9357 32 -89.5733 33 -89.6155 34 -89.5764 35 -89.6627
36 -89.6969 37 -89.9643 38 -89.6272 39 -89.9268 40 -89.6462
41 -89.9397 42 -91.1428 43 -76.7642 44 -76.6324 45 -76.7302
46 -76.7337 47 -76.5232 48 -76.3789 49 -76.7318 50 -76.7316
51 -76.4814 52 -76.5953 53 -76.7261 54 -76.7317 55 -76.5919
56 -76.8153 57 -76.7331 58 -76.7281 59 -39.8341 60 -40.0367
61 -40.0686 62 -39.7415 63 -40.2378 64 -40.0652 65 -40.0400
66 -40.4613 67 -39.7407 68 -40.0453 69 -40.0647 70 -39.7796
71 -40.0673 72 -40.0355 73 -37.7721 74 -70.1504 75 -81.2643
76 -80.9904 77 -80.9745 78 -81.5635 79 -77.9419 80 -79.9794
E-fermi : -0.5085 XC(G=0): -5.5311 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -25.0825 2.00000
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201 3.3764 -0.00000
202 3.4006 -0.00000
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204 3.4377 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.5619 2.00000
3 -25.0819 2.00000
4 -24.9915 2.00000
5 -23.2162 2.00000
6 -21.9687 2.00000
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11 -21.2453 2.00000
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13 -20.8748 2.00000
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17 -20.6152 2.00000
18 -20.5777 2.00000
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20 -20.5303 2.00000
21 -20.4190 2.00000
22 -20.3760 2.00000
23 -16.3511 2.00000
24 -11.6078 2.00000
25 -11.5970 2.00000
26 -11.0256 2.00000
27 -10.9999 2.00000
28 -10.9199 2.00000
29 -10.7224 2.00000
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31 -10.6066 2.00000
32 -10.5874 2.00000
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36 -10.1966 2.00000
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43 -9.4082 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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4 -24.9916 2.00000
5 -23.2164 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ 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 29077.48742-34570.15533 28546.96165 145.04166 -54.44620 -31.73615
Hartree 33510.62966-28286.18571 32526.58727 75.14026 -24.22456 -7.37225
E(xc) -1327.89725 -1328.92410 -1326.88209 0.19311 -0.03864 -0.11854
Local -66851.42642 58594.72490-65301.22538 -216.60651 65.38043 30.64745
n-local 897.40931 908.14871 907.95229 1.97097 -3.21547 1.21450
augment -23.38078 -20.94001 -23.94588 -0.76085 1.68465 1.87083
Kinetic 4570.03232 4536.35973 4503.08782 -5.01515 16.30272 4.50028
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5890946 -22.4151625 -22.9076633 -0.0365205 1.4429155 -0.9938861
in kB -1.9722615 -17.0749113 -17.4500773 -0.0278198 1.0991513 -0.7570999
external PRESSURE = -12.1657500 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
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length of vectors
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-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.531E+01 0.852E+00 -.470E+01 0.436E-05 -.170E-03 0.312E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.834E+00 0.465E+01 0.326E-04 -.301E-04 -.303E-04
0.115E+02 -.661E+02 -.666E+01 -.114E+02 0.633E+02 0.611E+01 -.493E+00 0.531E+01 0.121E+01 0.459E-03 -.913E-03 -.691E-03
0.352E+02 -.468E+03 -.671E+02 -.411E+02 0.475E+03 0.742E+02 0.622E+01 -.706E+01 -.741E+01 0.240E-02 0.304E-02 -.332E-02
-.212E+03 -.767E+03 -.842E+02 0.256E+03 0.782E+03 0.771E+02 -.438E+02 -.151E+02 0.714E+01 -.202E-02 0.177E-02 -.261E-02
0.321E+02 -.763E+03 0.358E+03 -.291E+02 0.780E+03 -.403E+03 -.319E+01 -.179E+02 0.459E+02 0.205E-02 0.226E-02 0.354E-02
0.537E+02 -.786E+03 -.330E+03 -.668E+02 0.803E+03 0.373E+03 0.131E+02 -.168E+02 -.438E+02 -.707E-03 0.939E-03 -.319E-02
0.184E+03 -.748E+03 0.181E+02 -.221E+03 0.759E+03 -.633E+01 0.380E+02 -.116E+02 -.120E+02 0.151E-02 0.216E-02 0.527E-03
0.613E+02 -.851E+03 -.956E+02 -.647E+02 0.892E+03 0.104E+03 0.338E+01 -.431E+02 -.820E+01 0.126E-02 -.456E-02 -.246E-02
-.196E+03 -.859E+03 0.260E+03 0.206E+03 0.872E+03 -.273E+03 -.941E+01 -.140E+02 0.130E+02 -.235E-02 -.289E-02 0.393E-02
-----------------------------------------------------------------------------------------------
-.776E+02 0.350E+02 0.278E+02 -.853E-13 0.000E+00 -.114E-12 0.777E+02 -.350E+02 -.278E+02 0.373E-02 0.393E-01 -.522E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50328 7.78356 0.68296 -0.002096 0.002224 0.005474
6.50745 9.75537 4.81771 -0.006195 -0.001177 -0.026200
0.75529 7.77921 2.08822 0.000802 -0.002500 -0.004046
0.75659 9.70737 3.44302 -0.003454 0.003292 0.017354
6.56885 13.71685 4.73045 -0.063779 -0.083267 -0.014750
0.78885 13.60915 3.32527 0.011186 0.030633 0.035238
6.49559 11.61561 0.71689 0.029980 -0.015292 -0.006753
6.47577 5.81190 4.79010 0.004315 -0.004746 0.014491
0.76047 11.60974 2.08298 0.007859 0.008595 -0.031536
0.72746 5.79294 3.40356 0.000970 -0.005651 -0.013838
2.53745 16.64896 5.66527 -0.356692 -0.337573 -0.447269
6.50582 7.79607 6.12025 0.002874 -0.003433 0.009036
6.50775 9.72433 10.17754 0.001540 -0.006309 -0.020420
0.75680 7.81329 7.52082 0.002743 -0.014982 -0.008346
0.76453 9.79420 8.80574 -0.003246 -0.019293 0.046407
6.50772 13.60120 10.28672 0.047641 0.067674 -0.041946
0.75931 13.70352 8.93901 0.058492 0.019821 -0.065577
6.51783 11.75243 6.08824 -0.003476 0.005156 0.008173
6.47608 5.79213 10.21433 0.002175 -0.005019 0.011631
0.76288 11.76967 7.48922 -0.012826 0.174421 0.101785
0.72940 5.81725 8.83277 0.001454 -0.011505 -0.012839
2.67159 7.78343 0.68391 0.004650 0.000091 0.003332
2.67719 9.74452 4.80999 0.002476 0.029577 -0.020121
4.58793 7.78640 2.08789 0.000092 -0.000846 0.002881
4.59531 9.71474 3.44481 0.003588 -0.032249 0.034424
2.70378 13.65542 4.69139 0.074614 0.086538 0.035687
4.64772 13.65733 3.35874 -0.012313 0.013981 0.009122
2.69563 11.61297 0.73136 -0.015143 0.007570 -0.003955
2.64364 5.80534 4.78817 0.000150 0.000421 0.018197
4.60377 11.64021 2.12541 0.005448 -0.038364 -0.082736
4.56005 5.79853 3.40400 0.002351 0.001359 -0.016652
2.66998 7.78907 6.11978 0.002038 0.001955 0.002285
2.68193 9.72599 10.18226 -0.002150 0.004737 -0.009642
4.58786 7.80222 7.51317 0.001171 0.001887 -0.003444
4.59432 9.77722 8.80198 0.001579 0.009577 0.021614
2.68535 13.59447 10.30308 -0.135992 -0.005044 0.016634
4.58387 13.67571 8.92830 -0.070376 -0.024543 -0.036034
2.68509 11.73029 6.09972 -0.024504 0.076640 0.016880
2.64447 5.79209 10.21569 0.001318 -0.004085 0.015256
4.60292 11.76289 7.49324 0.002091 0.016820 0.023174
4.55980 5.81114 8.83211 0.002147 -0.007212 -0.013074
4.63753 16.71289 8.04032 0.093923 0.006167 -0.050196
2.69850 15.02656 5.64557 -0.035852 0.108512 -0.088160
0.85932 14.93447 2.28681 0.006070 0.017649 0.040799
2.55983 4.50543 5.86251 0.001197 0.006064 -0.010216
0.64205 4.48395 2.34017 0.000080 0.000866 0.009884
2.77823 14.91818 0.50265 0.060206 -0.004438 -0.022604
0.96640 15.19388 8.27263 -0.066924 0.597405 -0.399403
2.55889 4.48635 0.44556 -0.000232 0.000238 -0.010507
0.64467 4.53164 7.74170 0.000058 -0.003237 0.009577
6.55941 15.04015 5.73492 -0.094928 -0.068312 0.018078
4.70918 14.95145 2.28295 0.002570 -0.000841 0.072678
6.39019 4.51383 5.86646 0.000521 0.001943 -0.009086
4.47624 4.49039 2.33933 -0.000061 0.004112 0.011837
6.60826 14.93364 0.47699 -0.019699 0.003035 -0.005531
4.53378 15.08869 8.04555 0.032905 0.195625 0.032111
6.39135 4.48689 0.44468 -0.000493 0.002389 -0.010737
4.47482 4.52293 7.74425 0.000518 -0.001206 0.010005
0.09584 15.03461 1.63303 -0.021877 -0.022144 -0.012855
7.15089 4.43040 6.51838 0.002958 0.006736 0.000734
1.40119 4.39475 1.68892 0.001920 0.005841 -0.001593
2.01128 15.03366 1.14972 -0.002238 -0.012130 -0.011703
0.38686 15.84840 7.80648 0.180420 -0.793959 0.539196
7.14996 4.39807 1.09684 0.001955 0.004630 -0.000048
1.40700 4.44050 7.09281 0.001827 0.004117 -0.001836
7.25025 15.72972 5.69169 -0.019981 0.050267 -0.132515
3.93768 15.04609 1.63407 -0.025098 -0.030142 0.027615
3.31933 4.42055 6.51522 0.004588 0.008634 -0.000712
5.23476 4.40035 1.68730 0.001834 0.008273 0.000852
5.84699 15.03527 1.13412 -0.027228 0.027726 0.023037
3.31815 4.39827 1.09683 0.001266 0.006432 0.001896
5.23652 4.43635 7.09378 0.002878 0.003428 -0.001358
3.36907 18.93947 7.04116 -0.374194 2.422943 0.653928
3.60749 17.37505 6.79105 0.374741 0.274133 -0.385318
6.15842 17.14999 7.80543 -0.202161 0.004692 0.038237
2.61230 17.18796 4.16489 -0.138850 -0.122642 0.334165
4.20841 17.24466 9.49053 0.064600 -0.030803 -0.524733
0.99025 16.91496 6.12548 0.412750 0.109114 -0.186199
3.27583 19.94206 7.25590 -0.034385 -1.757745 -0.125862
4.39561 18.36936 5.58202 0.250916 -0.973252 0.596644
-----------------------------------------------------------------------------------
total drift: 0.064797 -0.024789 0.016865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.7802776061 eV
energy without entropy= -444.7539071902 energy(sigma->0) = -444.77148747
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.706
2 0.723 0.928 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.923 0.161 1.788
6 0.708 0.931 0.152 1.791
7 0.725 0.940 0.060 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.624 0.934 0.466 2.023
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.723 0.921 0.060 1.705
16 0.710 0.931 0.151 1.792
17 0.703 0.916 0.169 1.789
18 0.725 0.923 0.056 1.704
19 0.706 0.918 0.148 1.772
20 0.725 0.917 0.055 1.697
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.719
26 0.706 0.912 0.157 1.775
27 0.709 0.924 0.151 1.783
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.940 0.059 1.725
31 0.706 0.916 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.706
36 0.709 0.929 0.151 1.790
37 0.705 0.913 0.158 1.776
38 0.724 0.923 0.056 1.703
39 0.706 0.918 0.148 1.772
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.148 1.770
42 0.620 0.935 0.472 2.027
43 1.237 2.965 0.005 4.208
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.237 2.952 0.008 4.197
49 1.247 2.931 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.934 0.009 4.190
56 1.237 2.965 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.142 0.005 0.000 0.148
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.154
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.122 0.005 0.000 0.128
74 1.003 2.043 0.009 3.056
75 1.474 3.750 0.005 5.229
76 1.476 3.744 0.006 5.226
77 1.476 3.740 0.006 5.222
78 1.472 3.750 0.005 5.227
79 1.472 3.723 0.006 5.201
80 1.501 3.583 0.003 5.088
--------------------------------------------------
tot 61.78 110.29 4.96 177.04
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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): 787.138
User time (sec): 785.406
System time (sec): 1.732
Elapsed time (sec): 787.238
Maximum memory used (kb): 1585452.
Average memory used (kb): N/A
Minor page faults: 170578
Major page faults: 0
Voluntary context switches: 8668