iterations/neb0_image03_iter68_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 23:24:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.33 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.33 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.331 0.657 0.529- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.435- 43 1.65 6 2.36 27 2.37 38 2.38
27 0.606 0.538 0.309- 52 1.68 5 2.37 30 2.37 26 2.37
28 0.351 0.458 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 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.537 0.953- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.599 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.39
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.63 74 1.68
43 0.354 0.593 0.523- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.048- 62 1.01 36 1.68
48 0.125 0.599 0.754- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.593 0.528- 66 0.99 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.593 0.594 0.743- 42 1.63 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.026 0.622 0.736- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.622 0.518- 51 0.99
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.684 0.175 0.655- 58 1.01
73 0.438 0.725 0.650- 74 1.07
74 0.448 0.683 0.645- 73 1.07 11 1.68 42 1.68
75 0.797 0.675 0.718- 42 1.61
76 0.367 0.680 0.393- 11 1.60
77 0.560 0.679 0.880- 42 1.60
78 0.124 0.668 0.546- 11 1.62
79 0.457 0.786 0.637-
80 0.582 0.765 0.513-
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)
0.848482330 0.307283660 0.063062680
0.848799090 0.385278520 0.444903490
0.098466610 0.307131660 0.193211020
0.098541400 0.383374690 0.318169990
0.856108240 0.540932490 0.436960830
0.103446190 0.537472210 0.307477460
0.850692270 0.458955370 0.064561890
0.845274300 0.229359190 0.442144750
0.099494200 0.458431900 0.193056720
0.095174200 0.228621080 0.314046430
0.331437230 0.657407330 0.528622480
0.849012430 0.307748020 0.564650310
0.849538190 0.383952440 0.939049310
0.099115010 0.308396730 0.693857300
0.099405830 0.386582600 0.812261450
0.851208300 0.537855590 0.949256740
0.102398730 0.541635620 0.824948790
0.849984460 0.463931400 0.562958400
0.845221870 0.228544520 0.942553970
0.099061750 0.465301470 0.693461140
0.095352950 0.229511580 0.814748130
0.348328750 0.307067280 0.063037440
0.348872750 0.385401950 0.444421820
0.598311810 0.307276660 0.193268040
0.599160940 0.383707300 0.317908360
0.353874070 0.540083540 0.434639610
0.606361190 0.538340750 0.308867060
0.350719870 0.457931670 0.067379310
0.345211610 0.229352090 0.442009760
0.602146520 0.459029170 0.193360170
0.595212940 0.228680760 0.314076600
0.348671590 0.307832430 0.564196400
0.349147800 0.383677820 0.939341380
0.598623930 0.307912090 0.693425070
0.599254720 0.385766730 0.812527020
0.351289620 0.536513420 0.952534360
0.598943640 0.539548310 0.824369540
0.348885310 0.463786640 0.563370540
0.345180030 0.228462910 0.942660300
0.599423650 0.464056570 0.692701120
0.595111020 0.229274870 0.814733010
0.596945400 0.658921120 0.743223260
0.353793890 0.593139170 0.522558220
0.110724020 0.589772270 0.211901190
0.334273210 0.178053590 0.541116830
0.083996730 0.176912780 0.216074660
0.363085720 0.588801570 0.047785030
0.125170050 0.598685650 0.754117730
0.334130220 0.176900100 0.041020390
0.084332400 0.178601690 0.714568140
0.853918510 0.593269890 0.527673770
0.614404430 0.590187590 0.212186950
0.834121980 0.178085310 0.541318610
0.584278780 0.176996050 0.216011480
0.861788690 0.590121960 0.044899950
0.593484140 0.594397060 0.743493210
0.834153000 0.176963520 0.040911590
0.584265000 0.178291480 0.714760590
0.011061740 0.593403200 0.151338940
0.933314690 0.174771240 0.601503560
0.182877430 0.173350290 0.155859820
0.262289800 0.593912490 0.106496590
0.025916830 0.622171470 0.736475350
0.933042010 0.173439390 0.101154240
0.183630300 0.175039060 0.654531170
0.937735850 0.622451020 0.517771890
0.513146800 0.594100800 0.152974640
0.433451430 0.174546590 0.601228000
0.683145170 0.173512530 0.155732780
0.761496870 0.594313720 0.104743600
0.433029080 0.173439610 0.101269600
0.683520940 0.174903920 0.654620380
0.437663190 0.725411920 0.650493340
0.447780970 0.683490500 0.644770430
0.797477710 0.674804390 0.717730370
0.366820220 0.679724340 0.392994270
0.560310630 0.679213200 0.880494330
0.123790140 0.667730160 0.545875290
0.456792540 0.786318610 0.636970450
0.581934660 0.764874020 0.512810560
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)
0.84848233 0.30728366 0.06306268
0.84879909 0.38527852 0.44490349
0.09846661 0.30713166 0.19321102
0.09854140 0.38337469 0.31816999
0.85610824 0.54093249 0.43696083
0.10344619 0.53747221 0.30747746
0.85069227 0.45895537 0.06456189
0.84527430 0.22935919 0.44214475
0.09949420 0.45843190 0.19305672
0.09517420 0.22862108 0.31404643
0.33143723 0.65740733 0.52862248
0.84901243 0.30774802 0.56465031
0.84953819 0.38395244 0.93904931
0.09911501 0.30839673 0.69385730
0.09940583 0.38658260 0.81226145
0.85120830 0.53785559 0.94925674
0.10239873 0.54163562 0.82494879
0.84998446 0.46393140 0.56295840
0.84522187 0.22854452 0.94255397
0.09906175 0.46530147 0.69346114
0.09535295 0.22951158 0.81474813
0.34832875 0.30706728 0.06303744
0.34887275 0.38540195 0.44442182
0.59831181 0.30727666 0.19326804
0.59916094 0.38370730 0.31790836
0.35387407 0.54008354 0.43463961
0.60636119 0.53834075 0.30886706
0.35071987 0.45793167 0.06737931
0.34521161 0.22935209 0.44200976
0.60214652 0.45902917 0.19336017
0.59521294 0.22868076 0.31407660
0.34867159 0.30783243 0.56419640
0.34914780 0.38367782 0.93934138
0.59862393 0.30791209 0.69342507
0.59925472 0.38576673 0.81252702
0.35128962 0.53651342 0.95253436
0.59894364 0.53954831 0.82436954
0.34888531 0.46378664 0.56337054
0.34518003 0.22846291 0.94266030
0.59942365 0.46405657 0.69270112
0.59511102 0.22927487 0.81473301
0.59694540 0.65892112 0.74322326
0.35379389 0.59313917 0.52255822
0.11072402 0.58977227 0.21190119
0.33427321 0.17805359 0.54111683
0.08399673 0.17691278 0.21607466
0.36308572 0.58880157 0.04778503
0.12517005 0.59868565 0.75411773
0.33413022 0.17690010 0.04102039
0.08433240 0.17860169 0.71456814
0.85391851 0.59326989 0.52767377
0.61440443 0.59018759 0.21218695
0.83412198 0.17808531 0.54131861
0.58427878 0.17699605 0.21601148
0.86178869 0.59012196 0.04489995
0.59348414 0.59439706 0.74349321
0.83415300 0.17696352 0.04091159
0.58426500 0.17829148 0.71476059
0.01106174 0.59340320 0.15133894
0.93331469 0.17477124 0.60150356
0.18287743 0.17335029 0.15585982
0.26228980 0.59391249 0.10649659
0.02591683 0.62217147 0.73647535
0.93304201 0.17343939 0.10115424
0.18363030 0.17503906 0.65453117
0.93773585 0.62245102 0.51777189
0.51314680 0.59410080 0.15297464
0.43345143 0.17454659 0.60122800
0.68314517 0.17351253 0.15573278
0.76149687 0.59431372 0.10474360
0.43302908 0.17343961 0.10126960
0.68352094 0.17490392 0.65462038
0.43766319 0.72541192 0.65049334
0.44778097 0.68349050 0.64477043
0.79747771 0.67480439 0.71773037
0.36682022 0.67972434 0.39299427
0.56031063 0.67921320 0.88049433
0.12379014 0.66773016 0.54587529
0.45679254 0.78631861 0.63697045
0.58193466 0.76487402 0.51281056
position of ions in cartesian coordinates (Angst):
6.50200494 7.78232743 0.68342666
6.50443231 9.75764085 4.82153480
0.75455948 7.77847785 2.09387806
0.75513260 9.70942407 3.44809091
6.56044305 13.69976443 4.73545812
0.79271850 13.61212868 3.33221318
6.51893993 11.62359549 0.69967399
6.47742149 5.80879672 4.79163761
0.76243400 11.61033799 2.09220587
0.72932941 5.79010320 3.40340281
2.53983664 16.64962952 5.72881926
6.50606715 7.79408790 6.11926222
6.51009610 9.72405629 10.17672153
0.75952823 7.81051726 7.51951196
0.76175682 9.79066824 8.80268852
6.52289432 13.62183824 10.28734210
0.78469171 13.71757204 8.94018452
6.51351592 11.74961942 6.10092655
6.47701971 5.78816422 10.21470244
0.75912010 11.78431809 7.51521867
0.73069919 5.81265618 8.82963732
2.66927804 7.77684735 0.68315313
2.67344677 9.76076687 4.81631481
4.58492323 7.78215015 2.09449600
4.59143020 9.71784782 3.44525555
2.71177239 13.67826375 4.71030246
4.64660644 13.63412550 3.34727263
2.68760144 11.59766906 0.73020710
2.64539109 5.80861690 4.79017469
4.61430900 11.62546457 2.09549444
4.56117628 5.79161466 3.40372977
2.67190526 7.79622569 6.11434308
2.67555451 9.71710120 10.17988676
4.58731504 7.79824317 7.51482777
4.59214884 9.77000536 8.80556657
2.69196749 13.58784618 10.32286252
4.58976501 13.66470841 8.93390704
2.67354302 11.74595320 6.10539302
2.64514909 5.78609735 10.21585476
4.59344337 11.75278950 7.50698214
4.56039526 5.80666121 8.82947346
4.57445229 16.68796807 8.05450371
2.71115796 15.02196125 5.66309930
0.84848924 14.93669046 2.29642829
2.56156904 4.50942083 5.86422378
0.64367534 4.48052845 2.34165727
2.78236218 14.91210632 0.51785879
0.95919061 15.16243251 8.17256991
2.56047329 4.48020731 0.44454863
0.64624761 4.52330212 7.74396072
6.54366293 15.02527189 5.71853784
4.70824259 14.94720894 2.29952515
6.39196014 4.51022418 5.86641052
4.47738672 4.48263736 2.34097257
6.60397291 14.94554678 0.48659243
4.54792831 15.05381882 8.05742923
6.39219785 4.48181350 0.44336954
4.47728112 4.51544568 7.74604635
0.08476722 15.02864812 1.64009944
7.15208380 4.42629138 6.51865047
1.40140803 4.39030411 1.68909339
2.00995297 15.04154650 1.15413123
0.19860326 15.75723908 7.98137485
7.14999423 4.39256068 1.09623480
1.40717735 4.43307424 7.09332447
7.18596359 15.76431902 5.61122859
3.93229524 15.04631568 1.65782595
3.32158165 4.42060185 6.51566416
5.23500975 4.39441304 1.68771663
5.83542666 15.05170814 1.13513363
3.31834514 4.39256625 1.09748499
5.23788932 4.42965166 7.09429126
3.35385679 18.37192737 7.04956545
3.43139035 17.31021710 6.98754479
6.11115144 17.09023094 7.77823063
2.81098003 17.21483458 4.25898108
4.29371639 17.20188935 9.54214598
0.94861622 16.91106758 5.91579245
3.50044691 19.91446238 6.90301438
4.45942349 19.37135241 5.55746137
--------------------------------------------------------------------------------------------------------
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 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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 2361
Maximum index for augmentation-charges 4208 (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 : 1696
total energy-change (2. order) : 0.2097940E+04 (-0.1159917E+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 = 22478.81180452
-Hartree energ DENC = -36662.50008826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71557161
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01000739
eigenvalues EBANDS = -528.18445230
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.94019586 eV
energy without entropy = 2097.93018846 energy(sigma->0) = 2097.93686006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2236692E+04 (-0.2145964E+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 = 22478.81180452
-Hartree energ DENC = -36662.50008826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71557161
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00429200
eigenvalues EBANDS = -2764.87106427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.75213150 eV
energy without entropy = -138.75642350 energy(sigma->0) = -138.75356217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3248296E+03 (-0.3192759E+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 = 22478.81180452
-Hartree energ DENC = -36662.50008826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71557161
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03143020
eigenvalues EBANDS = -3089.66497347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.58176291 eV
energy without entropy = -463.55033271 energy(sigma->0) = -463.57128618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1309442E+02 (-0.1305099E+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 = 22478.81180452
-Hartree energ DENC = -36662.50008826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71557161
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02954281
eigenvalues EBANDS = -3102.76128562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.67618767 eV
energy without entropy = -476.64664486 energy(sigma->0) = -476.66634006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4389969E+00 (-0.4388067E+00)
number of electron 325.9999919 magnetization
augmentation part 12.3311170 magnetization
Broyden mixing:
rms(total) = 0.43282E+01 rms(broyden)= 0.43251E+01
rms(prec ) = 0.45305E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -36662.50008826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71557161
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02949784
eigenvalues EBANDS = -3103.20032751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.11518460 eV
energy without entropy = -477.08568675 energy(sigma->0) = -477.10535198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2313855E+02 (-0.1489040E+02)
number of electron 325.9999954 magnetization
augmentation part 7.8862914 magnetization
Broyden mixing:
rms(total) = 0.41683E+01 rms(broyden)= 0.41663E+01
rms(prec ) = 0.45727E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5298
0.5298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37053.46700497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.86727367
PAW double counting = 19955.47908126 -19287.01358171
entropy T*S EENTRO = 0.01878962
eigenvalues EBANDS = -2709.55486644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.97662984 eV
energy without entropy = -453.99541946 energy(sigma->0) = -453.98289305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4859010E+00 (-0.8253143E+01)
number of electron 325.9999941 magnetization
augmentation part 9.6046016 magnetization
Broyden mixing:
rms(total) = 0.21864E+01 rms(broyden)= 0.21834E+01
rms(prec ) = 0.23243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7591
1.1592 0.3589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37087.54616591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39402099
PAW double counting = 23494.68294610 -22824.27783295
entropy T*S EENTRO = -0.02011914
eigenvalues EBANDS = -2675.41725666
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.49072885 eV
energy without entropy = -453.47060970 energy(sigma->0) = -453.48402247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6630892E+01 (-0.1004938E+01)
number of electron 325.9999943 magnetization
augmentation part 9.6460768 magnetization
Broyden mixing:
rms(total) = 0.13550E+01 rms(broyden)= 0.13548E+01
rms(prec ) = 0.14910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
0.4004 0.9466 1.9715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37136.10018122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.21989913
PAW double counting = 29035.45719419 -28366.01272860
entropy T*S EENTRO = -0.01582719
eigenvalues EBANDS = -2624.10187142
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.85983640 eV
energy without entropy = -446.84400921 energy(sigma->0) = -446.85456067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3683879E+00 (-0.2448551E+01)
number of electron 325.9999944 magnetization
augmentation part 8.8368291 magnetization
Broyden mixing:
rms(total) = 0.11866E+01 rms(broyden)= 0.11767E+01
rms(prec ) = 0.12360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8857
1.9511 0.9636 0.3845 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37162.47012757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.50276838
PAW double counting = 34726.82140872 -34058.50117985
entropy T*S EENTRO = 0.05096958
eigenvalues EBANDS = -2603.32574228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.22822429 eV
energy without entropy = -447.27919386 energy(sigma->0) = -447.24521415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8099113E+00 (-0.3194391E+00)
number of electron 325.9999947 magnetization
augmentation part 8.7965475 magnetization
Broyden mixing:
rms(total) = 0.10856E+01 rms(broyden)= 0.10851E+01
rms(prec ) = 0.11432E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8678
1.8651 0.9628 0.4011 0.5549 0.5549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37163.13377761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53109697
PAW double counting = 34831.79402193 -34163.22006594
entropy T*S EENTRO = 0.02680840
eigenvalues EBANDS = -2602.11007551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.41831303 eV
energy without entropy = -446.44512143 energy(sigma->0) = -446.42724916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.9513973E+00 (-0.6489409E-01)
number of electron 325.9999943 magnetization
augmentation part 8.8641687 magnetization
Broyden mixing:
rms(total) = 0.89571E+00 rms(broyden)= 0.89540E+00
rms(prec ) = 0.94902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9979
1.4543 1.4543 1.3757 0.8591 0.4397 0.4042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37162.49839407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.16448910
PAW double counting = 34380.72797297 -33711.74016287
entropy T*S EENTRO = 0.00550085
eigenvalues EBANDS = -2601.82000045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46691574 eV
energy without entropy = -445.47241659 energy(sigma->0) = -445.46874935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.9913725E-01 (-0.9575259E+00)
number of electron 325.9999943 magnetization
augmentation part 9.6839405 magnetization
Broyden mixing:
rms(total) = 0.12034E+01 rms(broyden)= 0.11931E+01
rms(prec ) = 0.13209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9633
2.2607 0.8650 0.8650 0.9866 0.9866 0.3896 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37171.07855557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.35225591
PAW double counting = 33415.46048173 -32745.58482494
entropy T*S EENTRO = -0.01085820
eigenvalues EBANDS = -2593.39823064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56605299 eV
energy without entropy = -445.55519479 energy(sigma->0) = -445.56243359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1204766E+01 (-0.1348754E+00)
number of electron 325.9999949 magnetization
augmentation part 8.9656228 magnetization
Broyden mixing:
rms(total) = 0.53162E+00 rms(broyden)= 0.51473E+00
rms(prec ) = 0.56284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
2.3530 0.9903 0.9903 0.8187 0.8187 0.4156 0.4156 0.2998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37171.62546609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92087739
PAW double counting = 34668.19779339 -33998.67783776
entropy T*S EENTRO = 0.02024122
eigenvalues EBANDS = -2592.89057378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36128691 eV
energy without entropy = -444.38152813 energy(sigma->0) = -444.36803398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1378711E+00 (-0.2715489E-01)
number of electron 325.9999947 magnetization
augmentation part 9.0559294 magnetization
Broyden mixing:
rms(total) = 0.24374E+00 rms(broyden)= 0.24368E+00
rms(prec ) = 0.26402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9177
2.3064 1.2490 1.2490 0.9520 0.6032 0.6032 0.5363 0.3799 0.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37175.27762902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92516719
PAW double counting = 34681.70957878 -34012.16551459
entropy T*S EENTRO = -0.02812434
eigenvalues EBANDS = -2589.08057254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22341579 eV
energy without entropy = -444.19529144 energy(sigma->0) = -444.21404101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2692417E-01 (-0.1944227E-01)
number of electron 325.9999946 magnetization
augmentation part 9.1616275 magnetization
Broyden mixing:
rms(total) = 0.93641E-01 rms(broyden)= 0.91049E-01
rms(prec ) = 0.93900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0223
2.4719 1.5398 1.5398 1.0426 1.0426 0.6406 0.6406 0.5480 0.3788 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37178.46624157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90335044
PAW double counting = 34654.80937348 -33985.20085549
entropy T*S EENTRO = -0.03118972
eigenvalues EBANDS = -2585.90460749
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19649162 eV
energy without entropy = -444.16530190 energy(sigma->0) = -444.18609505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2825648E-01 (-0.3606527E-02)
number of electron 325.9999946 magnetization
augmentation part 9.1557085 magnetization
Broyden mixing:
rms(total) = 0.48285E-01 rms(broyden)= 0.48159E-01
rms(prec ) = 0.52244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0377
2.5384 1.8650 1.2789 1.2789 0.9404 0.9404 0.6192 0.6192 0.5768 0.3784
0.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37184.45572848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14293487
PAW double counting = 34813.84088159 -34144.24620012
entropy T*S EENTRO = -0.03271567
eigenvalues EBANDS = -2580.16759902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22474810 eV
energy without entropy = -444.19203243 energy(sigma->0) = -444.21384288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1462124E-01 (-0.1185056E-02)
number of electron 325.9999946 magnetization
augmentation part 9.2202557 magnetization
Broyden mixing:
rms(total) = 0.16530E+00 rms(broyden)= 0.16441E+00
rms(prec ) = 0.18245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0118
2.2800 2.2800 1.1908 1.1908 1.1535 0.9018 0.6433 0.6433 0.5494 0.5494
0.3797 0.3797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37186.29068015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16929508
PAW double counting = 34811.87592298 -34142.26010385
entropy T*S EENTRO = -0.05523698
eigenvalues EBANDS = -2578.37224515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23936933 eV
energy without entropy = -444.18413236 energy(sigma->0) = -444.22095701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1478417E-01 (-0.4100307E-03)
number of electron 325.9999946 magnetization
augmentation part 9.1588360 magnetization
Broyden mixing:
rms(total) = 0.34349E-01 rms(broyden)= 0.32317E-01
rms(prec ) = 0.35260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0507
2.5103 1.8349 1.8349 1.1901 1.1901 0.9669 0.9669 0.6679 0.6679 0.5352
0.5352 0.3796 0.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37186.41892576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19226523
PAW double counting = 34817.36788476 -34147.76474198
entropy T*S EENTRO = -0.03388827
eigenvalues EBANDS = -2578.26085787
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22458517 eV
energy without entropy = -444.19069689 energy(sigma->0) = -444.21328908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5843171E-02 (-0.3052739E-03)
number of electron 325.9999946 magnetization
augmentation part 9.1421273 magnetization
Broyden mixing:
rms(total) = 0.27890E-01 rms(broyden)= 0.27220E-01
rms(prec ) = 0.29470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0940
2.2628 2.2628 2.2630 1.2565 1.2565 1.0484 1.0484 0.6577 0.6577 0.7499
0.3796 0.3796 0.5466 0.5466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37186.97717605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22540985
PAW double counting = 34835.98952637 -34166.40104723
entropy T*S EENTRO = -0.02735973
eigenvalues EBANDS = -2577.73346028
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23042834 eV
energy without entropy = -444.20306861 energy(sigma->0) = -444.22130843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2027356E-02 (-0.2114737E-03)
number of electron 325.9999946 magnetization
augmentation part 9.1495195 magnetization
Broyden mixing:
rms(total) = 0.88236E-02 rms(broyden)= 0.87869E-02
rms(prec ) = 0.96620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0682
2.7460 1.8170 1.8170 1.2028 1.2028 1.3891 1.1398 0.6669 0.6669 0.7729
0.7729 0.5347 0.5347 0.3796 0.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37188.26005979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25220889
PAW double counting = 34837.04006349 -34167.45625777
entropy T*S EENTRO = -0.02989187
eigenvalues EBANDS = -2576.47219738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23245569 eV
energy without entropy = -444.20256383 energy(sigma->0) = -444.22249174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6183739E-03 (-0.2973239E-04)
number of electron 325.9999947 magnetization
augmentation part 9.1411139 magnetization
Broyden mixing:
rms(total) = 0.25163E-01 rms(broyden)= 0.25080E-01
rms(prec ) = 0.27674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0813
2.8697 2.0588 1.2787 1.2787 1.4057 1.4057 1.3987 0.9216 0.9216 0.6558
0.6558 0.6315 0.3796 0.3796 0.5297 0.5297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37188.42542115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26619775
PAW double counting = 34847.90406155 -34178.32701347
entropy T*S EENTRO = -0.02657139
eigenvalues EBANDS = -2576.31800609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23307407 eV
energy without entropy = -444.20650268 energy(sigma->0) = -444.22421694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1845251E-03 (-0.3719383E-04)
number of electron 325.9999946 magnetization
augmentation part 9.1451235 magnetization
Broyden mixing:
rms(total) = 0.13652E-01 rms(broyden)= 0.13631E-01
rms(prec ) = 0.15176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
2.7675 2.0502 2.0502 1.3733 1.3733 1.2680 1.2680 0.9334 0.9334 0.6533
0.6533 0.7560 0.7560 0.3796 0.3796 0.5454 0.5454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37188.87155910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27356654
PAW double counting = 34853.69013764 -34184.11922043
entropy T*S EENTRO = -0.02827975
eigenvalues EBANDS = -2575.87158222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23325859 eV
energy without entropy = -444.20497884 energy(sigma->0) = -444.22383201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1215938E-02 (-0.1185956E-04)
number of electron 325.9999946 magnetization
augmentation part 9.1498744 magnetization
Broyden mixing:
rms(total) = 0.37223E-02 rms(broyden)= 0.35257E-02
rms(prec ) = 0.42764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
3.5495 2.5912 2.3164 1.2888 1.2888 1.3282 1.3282 1.3161 0.6552 0.6552
0.8899 0.8899 0.8142 0.8142 0.3796 0.3796 0.5435 0.5435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37189.31350459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27575391
PAW double counting = 34854.60650496 -34185.03989065
entropy T*S EENTRO = -0.02980971
eigenvalues EBANDS = -2575.42720719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23447453 eV
energy without entropy = -444.20466482 energy(sigma->0) = -444.22453796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1889157E-02 (-0.3603416E-04)
number of electron 325.9999946 magnetization
augmentation part 9.1558902 magnetization
Broyden mixing:
rms(total) = 0.12548E-01 rms(broyden)= 0.12435E-01
rms(prec ) = 0.13722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2157
4.1948 2.5660 2.0823 1.5215 1.5215 1.4403 1.2071 1.2071 0.9290 0.9290
0.8270 0.8270 0.6550 0.6550 0.6937 0.3796 0.3796 0.5417 0.5417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37190.42461506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29062317
PAW double counting = 34862.42743937 -34192.86869898
entropy T*S EENTRO = -0.03206820
eigenvalues EBANDS = -2574.32272272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23636369 eV
energy without entropy = -444.20429549 energy(sigma->0) = -444.22567429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1077199E-03 (-0.5672834E-05)
number of electron 325.9999946 magnetization
augmentation part 9.1542129 magnetization
Broyden mixing:
rms(total) = 0.81339E-02 rms(broyden)= 0.81333E-02
rms(prec ) = 0.89719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
4.4912 2.6376 2.1368 1.6826 1.6826 1.2597 1.2041 1.2041 1.1151 1.1151
0.8937 0.8937 0.6556 0.6556 0.7589 0.7589 0.3796 0.3796 0.5429 0.5429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37190.69070427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29464034
PAW double counting = 34866.58458281 -34197.02729696
entropy T*S EENTRO = -0.03147402
eigenvalues EBANDS = -2574.05989804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23647141 eV
energy without entropy = -444.20499739 energy(sigma->0) = -444.22598007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.2263066E-03 (-0.3342916E-05)
number of electron 325.9999946 magnetization
augmentation part 9.1555801 magnetization
Broyden mixing:
rms(total) = 0.10773E-01 rms(broyden)= 0.10769E-01
rms(prec ) = 0.11950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
5.5057 2.7818 2.4671 1.8551 1.8551 1.1718 1.1718 1.2736 1.2736 1.0231
1.0231 0.6554 0.6554 0.8334 0.8334 0.8759 0.7365 0.3796 0.3796 0.5424
0.5424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37190.81726925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29224293
PAW double counting = 34865.82667755 -34196.26834994
entropy T*S EENTRO = -0.03194991
eigenvalues EBANDS = -2573.93172782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23669771 eV
energy without entropy = -444.20474781 energy(sigma->0) = -444.22604775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.8872769E-04 (-0.2804742E-05)
number of electron 325.9999946 magnetization
augmentation part 9.1515224 magnetization
Broyden mixing:
rms(total) = 0.18991E-02 rms(broyden)= 0.16687E-02
rms(prec ) = 0.18393E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
5.6919 2.7331 2.2301 1.7768 1.7768 1.4414 1.4414 1.1769 1.1769 1.0208
1.0208 0.6554 0.6554 0.3796 0.3796 0.8639 0.8639 0.5425 0.5425 0.8239
0.7620 0.7620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37190.96202412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29451006
PAW double counting = 34867.49497795 -34197.93735704
entropy T*S EENTRO = -0.03040647
eigenvalues EBANDS = -2573.79016554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23678644 eV
energy without entropy = -444.20637997 energy(sigma->0) = -444.22665095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1354386E-03 (-0.9216861E-06)
number of electron 325.9999946 magnetization
augmentation part 9.1512790 magnetization
Broyden mixing:
rms(total) = 0.12965E-02 rms(broyden)= 0.12764E-02
rms(prec ) = 0.13829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
5.8881 2.8614 2.3369 1.6741 1.6741 1.5020 1.5020 1.2070 1.2070 1.0810
1.0810 0.6554 0.6554 0.9070 0.9070 0.8670 0.8670 0.3796 0.3796 0.5425
0.5425 0.7584 0.7584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37190.97550214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29380236
PAW double counting = 34866.54623843 -34196.98789413
entropy T*S EENTRO = -0.03034360
eigenvalues EBANDS = -2573.77690154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23692188 eV
energy without entropy = -444.20657828 energy(sigma->0) = -444.22680735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3950446E-04 (-0.3840403E-06)
number of electron 325.9999946 magnetization
augmentation part 9.1507781 magnetization
Broyden mixing:
rms(total) = 0.81778E-03 rms(broyden)= 0.79956E-03
rms(prec ) = 0.84596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
6.4607 3.1213 2.1730 2.1730 1.4771 1.4771 1.2784 1.2784 1.5218 1.1736
1.1736 1.0396 1.0396 0.6554 0.6554 0.3796 0.3796 0.8670 0.8670 0.5425
0.5425 0.8322 0.8322 0.7447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37190.97992052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29312372
PAW double counting = 34865.72725936 -34196.16813976
entropy T*S EENTRO = -0.03015280
eigenvalues EBANDS = -2573.77281011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23696138 eV
energy without entropy = -444.20680858 energy(sigma->0) = -444.22691045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3208127E-04 (-0.5187368E-06)
number of electron 325.9999946 magnetization
augmentation part 9.1504702 magnetization
Broyden mixing:
rms(total) = 0.13230E-02 rms(broyden)= 0.13177E-02
rms(prec ) = 0.14376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
6.6021 3.4199 2.3228 2.3228 1.6284 1.6284 1.2805 1.2805 1.1699 1.1699
1.2143 1.0854 1.0854 0.6554 0.6554 0.9547 0.9547 0.3796 0.3796 0.8258
0.8258 0.5425 0.5425 0.7416 0.7416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37190.98461485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29197666
PAW double counting = 34864.42270965 -34194.86240642
entropy T*S EENTRO = -0.03002518
eigenvalues EBANDS = -2573.76831206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23699347 eV
energy without entropy = -444.20696829 energy(sigma->0) = -444.22698507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1331122E-04 (-0.1714003E-06)
number of electron 325.9999946 magnetization
augmentation part 9.1507745 magnetization
Broyden mixing:
rms(total) = 0.55027E-03 rms(broyden)= 0.54828E-03
rms(prec ) = 0.59926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
6.8256 3.3705 2.3157 2.3157 1.8658 1.8658 1.3489 1.3489 1.1624 1.1624
1.2087 1.2087 1.0981 1.0981 0.6554 0.6554 1.0022 0.8526 0.8526 0.3796
0.3796 0.5425 0.5425 0.8434 0.7677 0.7677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37190.98356421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29120820
PAW double counting = 34863.61036587 -34194.04948161
entropy T*S EENTRO = -0.03013559
eigenvalues EBANDS = -2573.76907817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23700678 eV
energy without entropy = -444.20687118 energy(sigma->0) = -444.22696158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1193552E-04 (-0.1056790E-06)
number of electron 325.9999946 magnetization
augmentation part 9.1508260 magnetization
Broyden mixing:
rms(total) = 0.37427E-03 rms(broyden)= 0.37389E-03
rms(prec ) = 0.41907E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
7.3054 3.5005 2.9412 2.5818 1.8315 1.8315 1.2708 1.2708 1.1582 1.1582
1.1780 1.1780 1.3032 1.3032 0.6554 0.6554 1.0813 0.3796 0.3796 0.5425
0.5425 0.8404 0.8404 0.8839 0.8839 0.7674 0.7674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37190.98177627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29090517
PAW double counting = 34863.21871903 -34193.65767963
entropy T*S EENTRO = -0.03014745
eigenvalues EBANDS = -2573.77071829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23701871 eV
energy without entropy = -444.20687127 energy(sigma->0) = -444.22696956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1028807E-04 (-0.5535969E-07)
number of electron 325.9999946 magnetization
augmentation part 9.1508176 magnetization
Broyden mixing:
rms(total) = 0.42592E-03 rms(broyden)= 0.42587E-03
rms(prec ) = 0.47725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
7.4811 3.6601 3.0421 2.5095 1.8949 1.8949 1.2993 1.2993 1.4465 1.1685
1.1685 1.1935 1.1935 1.0736 1.0736 0.6554 0.6554 0.3796 0.3796 0.5425
0.5425 0.8338 0.8338 0.9106 0.9106 0.8176 0.7805 0.7805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37190.98612480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29056043
PAW double counting = 34862.86239064 -34193.30099245
entropy T*S EENTRO = -0.03014132
eigenvalues EBANDS = -2573.76640023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23702900 eV
energy without entropy = -444.20688768 energy(sigma->0) = -444.22698189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2249457E-05 (-0.2103659E-07)
number of electron 325.9999946 magnetization
augmentation part 9.1508176 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.81180452
-Hartree energ DENC = -37190.99075329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29049120
PAW double counting = 34862.83064858 -34193.26920259
entropy T*S EENTRO = -0.03018993
eigenvalues EBANDS = -2573.76170393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23703125 eV
energy without entropy = -444.20684132 energy(sigma->0) = -444.22696794
--------------------------------------------------------------------------------------------------------
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 -89.6847 2 -89.7133 3 -89.6806 4 -89.6889 5 -89.8087
6 -89.8326 7 -89.5550 8 -90.0281 9 -89.5535 10 -90.0203
11 -90.4309 12 -89.6542 13 -89.6950 14 -89.6659 15 -89.7344
16 -89.8012 17 -89.7812 18 -89.6606 19 -90.0229 20 -89.6675
21 -90.0302 22 -89.6771 23 -89.7296 24 -89.6822 25 -89.6859
26 -89.9382 27 -89.8169 28 -89.5218 29 -90.0310 30 -89.5471
31 -90.0217 32 -89.6637 33 -89.6903 34 -89.6621 35 -89.7332
36 -89.7475 37 -89.9064 38 -89.6823 39 -90.0165 40 -89.6951
41 -90.0280 42 -90.3565 43 -76.5152 44 -76.6386 45 -76.8164
46 -76.8210 47 -76.5704 48 -76.3743 49 -76.8178 50 -76.8194
51 -76.3495 52 -76.5909 53 -76.8119 54 -76.8202 55 -76.6355
56 -76.4731 57 -76.8239 58 -76.8130 59 -39.8270 60 -40.1267
61 -40.1584 62 -39.7952 63 -40.1870 64 -40.1585 65 -40.1281
66 -40.1198 67 -39.7529 68 -40.1329 69 -40.1555 70 -39.8004
71 -40.1552 72 -40.1228 73 -37.9759 74 -68.1071 75 -80.7034
76 -80.4358 77 -80.4506 78 -80.9387 79 -79.3767 80 -78.9656
E-fermi : -0.7020 XC(G=0): -5.5518 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1984 2.00000
2 -25.0223 2.00000
3 -24.4960 2.00000
4 -24.4595 2.00000
5 -23.0725 2.00000
6 -21.5558 2.00000
7 -21.5125 2.00000
8 -21.4233 2.00000
9 -21.0255 2.00000
10 -21.0254 2.00000
11 -21.0222 2.00000
12 -21.0191 2.00000
13 -20.8383 2.00000
14 -20.8282 2.00000
15 -20.7051 2.00000
16 -20.6925 2.00000
17 -20.5994 2.00000
18 -20.5937 2.00000
19 -20.5868 2.00000
20 -20.5255 2.00000
21 -20.5113 2.00000
22 -20.2668 2.00000
23 -16.1547 2.00000
24 -12.1972 2.00000
25 -11.5183 2.00000
26 -11.2008 2.00000
27 -11.1222 2.00000
28 -10.7838 2.00000
29 -10.7749 2.00000
30 -10.5694 2.00000
31 -10.4707 2.00000
32 -10.2867 2.00000
33 -10.2495 2.00000
34 -10.1580 2.00000
35 -10.1405 2.00000
36 -10.0606 2.00000
37 -10.0424 2.00000
38 -9.9144 2.00000
39 -9.8927 2.00000
40 -9.8735 2.00000
41 -9.5735 2.00000
42 -9.5336 2.00000
43 -9.4745 2.00000
44 -9.4635 2.00000
45 -9.3337 2.00000
46 -9.2049 2.00000
47 -9.1344 2.00000
48 -9.0032 2.00000
49 -8.9158 2.00000
50 -8.7347 2.00000
51 -8.6877 2.00000
52 -8.5546 2.00000
53 -8.5123 2.00000
54 -8.3127 2.00000
55 -8.1932 2.00000
56 -8.0139 2.00000
57 -7.9479 2.00000
58 -7.8209 2.00000
59 -7.6544 2.00000
60 -7.6340 2.00000
61 -7.5234 2.00000
62 -7.4797 2.00000
63 -7.4229 2.00000
64 -7.4180 2.00000
65 -7.0072 2.00000
66 -6.9695 2.00000
67 -6.9308 2.00000
68 -6.9070 2.00000
69 -6.8386 2.00000
70 -6.8009 2.00000
71 -6.7436 2.00000
72 -6.7319 2.00000
73 -6.6564 2.00000
74 -6.6306 2.00000
75 -6.5830 2.00000
76 -6.5005 2.00000
77 -6.3706 2.00000
78 -6.2302 2.00000
79 -6.1585 2.00000
80 -6.0894 2.00000
81 -5.8937 2.00000
82 -5.7509 2.00000
83 -5.6794 2.00000
84 -5.6532 2.00000
85 -5.5748 2.00000
86 -5.5522 2.00000
87 -5.5389 2.00000
88 -5.5325 2.00000
89 -5.4858 2.00000
90 -5.4180 2.00000
91 -5.4080 2.00000
92 -5.2347 2.00000
93 -5.2196 2.00000
94 -5.0905 2.00000
95 -5.0267 2.00000
96 -4.9317 2.00000
97 -4.8635 2.00000
98 -4.8497 2.00000
99 -4.8410 2.00000
100 -4.8372 2.00000
101 -4.7367 2.00000
102 -4.6784 2.00000
103 -4.6283 2.00000
104 -4.5878 2.00000
105 -4.5523 2.00000
106 -4.5336 2.00000
107 -4.4863 2.00000
108 -4.4724 2.00000
109 -4.4393 2.00000
110 -4.4061 2.00000
111 -4.3902 2.00000
112 -4.3507 2.00000
113 -4.2903 2.00000
114 -4.2695 2.00000
115 -4.2529 2.00000
116 -4.2166 2.00000
117 -4.0965 2.00000
118 -4.0470 2.00000
119 -3.9673 2.00000
120 -3.9637 2.00000
121 -3.9249 2.00000
122 -3.9162 2.00000
123 -3.8377 2.00000
124 -3.6100 2.00000
125 -3.5815 2.00000
126 -3.5613 2.00000
127 -3.5448 2.00000
128 -3.5242 2.00000
129 -3.4554 2.00000
130 -3.3848 2.00000
131 -3.3643 2.00000
132 -3.3282 2.00000
133 -3.3187 2.00000
134 -3.2902 2.00000
135 -3.2497 2.00000
136 -3.0310 2.00000
137 -2.9906 2.00000
138 -2.4950 2.00000
139 -2.4693 2.00000
140 -2.4004 2.00000
141 -2.3312 2.00000
142 -2.2917 2.00000
143 -2.1693 2.00000
144 -2.1664 2.00000
145 -2.1556 2.00000
146 -2.1268 2.00000
147 -2.0839 2.00000
148 -2.0819 2.00000
149 -2.0543 2.00000
150 -2.0050 2.00000
151 -1.9673 2.00000
152 -1.9536 2.00000
153 -1.9089 2.00000
154 -1.8026 2.00000
155 -1.7839 2.00000
156 -1.7167 2.00000
157 -1.6378 2.00000
158 -1.5873 2.00000
159 -1.4865 2.00000
160 -1.2870 2.00028
161 -1.0312 2.04190
162 -0.8098 1.78156
163 -0.6482 0.56247
164 -0.4948 -0.05695
165 0.4699 -0.00000
166 0.7923 -0.00000
167 0.7966 -0.00000
168 0.8651 -0.00000
169 0.8671 -0.00000
170 0.8738 -0.00000
171 1.0465 -0.00000
172 1.0718 -0.00000
173 1.1076 -0.00000
174 1.1599 -0.00000
175 1.2161 -0.00000
176 1.3695 -0.00000
177 1.3842 -0.00000
178 1.5307 -0.00000
179 1.7189 -0.00000
180 1.7410 -0.00000
181 1.8618 -0.00000
182 1.8638 -0.00000
183 2.2247 -0.00000
184 2.2396 -0.00000
185 2.3054 -0.00000
186 2.3838 -0.00000
187 2.3911 -0.00000
188 2.4374 -0.00000
189 2.5600 -0.00000
190 2.6028 -0.00000
191 2.6246 -0.00000
192 2.6444 -0.00000
193 2.6727 -0.00000
194 2.7082 -0.00000
195 2.7130 -0.00000
196 2.9715 -0.00000
197 2.9769 -0.00000
198 3.0476 -0.00000
199 3.1459 -0.00000
200 3.3076 -0.00000
201 3.3355 -0.00000
202 3.3404 -0.00000
203 3.3577 -0.00000
204 3.3678 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1971 2.00000
2 -25.0224 2.00000
3 -24.4954 2.00000
4 -24.4589 2.00000
5 -23.0723 2.00000
6 -21.3990 2.00000
7 -21.3970 2.00000
8 -21.3659 2.00000
9 -21.3638 2.00000
10 -21.2675 2.00000
11 -21.2300 2.00000
12 -20.7069 2.00000
13 -20.7054 2.00000
14 -20.7039 2.00000
15 -20.6759 2.00000
16 -20.6667 2.00000
17 -20.6646 2.00000
18 -20.6400 2.00000
19 -20.5730 2.00000
20 -20.5133 2.00000
21 -20.4443 2.00000
22 -20.4066 2.00000
23 -16.1541 2.00000
24 -11.6695 2.00000
25 -11.6634 2.00000
26 -11.0529 2.00000
27 -11.0266 2.00000
28 -10.8246 2.00000
29 -10.7771 2.00000
30 -10.6661 2.00000
31 -10.6537 2.00000
32 -10.5913 2.00000
33 -10.4674 2.00000
34 -10.4053 2.00000
35 -10.3484 2.00000
36 -10.1989 2.00000
37 -10.1403 2.00000
38 -10.1235 2.00000
39 -10.0788 2.00000
40 -9.6202 2.00000
41 -9.5881 2.00000
42 -9.5180 2.00000
43 -9.4463 2.00000
44 -9.3998 2.00000
45 -9.3172 2.00000
46 -9.2386 2.00000
47 -9.2345 2.00000
48 -9.1862 2.00000
49 -9.1434 2.00000
50 -8.5744 2.00000
51 -8.5241 2.00000
52 -8.4930 2.00000
53 -8.2949 2.00000
54 -8.2916 2.00000
55 -8.2075 2.00000
56 -8.1226 2.00000
57 -7.9168 2.00000
58 -7.8611 2.00000
59 -7.6375 2.00000
60 -7.3866 2.00000
61 -7.3769 2.00000
62 -7.3290 2.00000
63 -7.3126 2.00000
64 -7.2140 2.00000
65 -7.1913 2.00000
66 -7.0365 2.00000
67 -6.9027 2.00000
68 -6.8302 2.00000
69 -6.7481 2.00000
70 -6.6979 2.00000
71 -6.5593 2.00000
72 -6.4775 2.00000
73 -6.4705 2.00000
74 -6.3581 2.00000
75 -6.2122 2.00000
76 -5.9614 2.00000
77 -5.8804 2.00000
78 -5.8441 2.00000
79 -5.7956 2.00000
80 -5.7501 2.00000
81 -5.7361 2.00000
82 -5.6889 2.00000
83 -5.6541 2.00000
84 -5.5764 2.00000
85 -5.5312 2.00000
86 -5.5185 2.00000
87 -5.4678 2.00000
88 -5.3906 2.00000
89 -5.3013 2.00000
90 -5.2833 2.00000
91 -5.2456 2.00000
92 -5.2194 2.00000
93 -5.1929 2.00000
94 -5.1639 2.00000
95 -5.1102 2.00000
96 -5.0394 2.00000
97 -5.0038 2.00000
98 -4.8627 2.00000
99 -4.8598 2.00000
100 -4.8323 2.00000
101 -4.8106 2.00000
102 -4.7927 2.00000
103 -4.7613 2.00000
104 -4.7390 2.00000
105 -4.7048 2.00000
106 -4.6894 2.00000
107 -4.5513 2.00000
108 -4.5317 2.00000
109 -4.5055 2.00000
110 -4.4218 2.00000
111 -4.4164 2.00000
112 -4.3643 2.00000
113 -4.3339 2.00000
114 -4.3145 2.00000
115 -4.2197 2.00000
116 -4.1852 2.00000
117 -4.1498 2.00000
118 -4.1247 2.00000
119 -4.0640 2.00000
120 -4.0321 2.00000
121 -3.9243 2.00000
122 -3.8974 2.00000
123 -3.8125 2.00000
124 -3.7901 2.00000
125 -3.7429 2.00000
126 -3.6915 2.00000
127 -3.6714 2.00000
128 -3.6551 2.00000
129 -3.5330 2.00000
130 -3.5232 2.00000
131 -3.4852 2.00000
132 -3.3664 2.00000
133 -3.2775 2.00000
134 -3.2393 2.00000
135 -3.1897 2.00000
136 -3.1723 2.00000
137 -3.0945 2.00000
138 -3.0905 2.00000
139 -2.9383 2.00000
140 -2.9200 2.00000
141 -2.9114 2.00000
142 -2.8644 2.00000
143 -2.7426 2.00000
144 -2.7099 2.00000
145 -2.5315 2.00000
146 -2.4611 2.00000
147 -2.3236 2.00000
148 -2.1722 2.00000
149 -2.1676 2.00000
150 -2.0565 2.00000
151 -2.0547 2.00000
152 -2.0067 2.00000
153 -2.0003 2.00000
154 -1.9509 2.00000
155 -1.8800 2.00000
156 -1.8763 2.00000
157 -1.7810 2.00000
158 -1.7653 2.00000
159 -1.7401 2.00000
160 -1.6832 2.00000
161 -1.6503 2.00000
162 -1.5484 2.00000
163 -1.5174 2.00000
164 -0.6475 0.55736
165 0.5359 -0.00000
166 0.5471 -0.00000
167 1.0093 -0.00000
168 1.0118 -0.00000
169 1.7102 -0.00000
170 1.7310 -0.00000
171 1.7731 -0.00000
172 1.7775 -0.00000
173 1.7946 -0.00000
174 1.8148 -0.00000
175 1.9480 -0.00000
176 1.9591 -0.00000
177 2.1509 -0.00000
178 2.1600 -0.00000
179 2.3590 -0.00000
180 2.3636 -0.00000
181 2.4144 -0.00000
182 2.4276 -0.00000
183 2.5271 -0.00000
184 2.5354 -0.00000
185 2.5437 -0.00000
186 2.5546 -0.00000
187 2.5721 -0.00000
188 2.5844 -0.00000
189 2.7625 -0.00000
190 2.7694 -0.00000
191 2.7998 -0.00000
192 2.8105 -0.00000
193 2.9639 -0.00000
194 3.0004 -0.00000
195 3.4963 -0.00000
196 3.5043 -0.00000
197 3.5787 -0.00000
198 3.5870 -0.00000
199 3.6578 -0.00000
200 3.6624 -0.00000
201 3.6815 -0.00000
202 3.6848 -0.00000
203 3.7769 -0.00000
204 3.7949 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1978 2.00000
2 -25.0218 2.00000
3 -24.4957 2.00000
4 -24.4591 2.00000
5 -23.0723 2.00000
6 -21.5392 2.00000
7 -21.5300 2.00000
8 -21.4230 2.00000
9 -21.0250 2.00000
10 -21.0249 2.00000
11 -21.0226 2.00000
12 -21.0192 2.00000
13 -20.8383 2.00000
14 -20.8281 2.00000
15 -20.7046 2.00000
16 -20.6970 2.00000
17 -20.5993 2.00000
18 -20.5917 2.00000
19 -20.5650 2.00000
20 -20.5456 2.00000
21 -20.5058 2.00000
22 -20.2690 2.00000
23 -16.1546 2.00000
24 -11.9475 2.00000
25 -11.9180 2.00000
26 -11.3054 2.00000
27 -11.2694 2.00000
28 -10.6781 2.00000
29 -10.6215 2.00000
30 -10.3256 2.00000
31 -10.2264 2.00000
32 -10.1717 2.00000
33 -10.1697 2.00000
34 -10.1064 2.00000
35 -10.0449 2.00000
36 -10.0008 2.00000
37 -9.9874 2.00000
38 -9.9656 2.00000
39 -9.9230 2.00000
40 -9.9033 2.00000
41 -9.8848 2.00000
42 -9.5935 2.00000
43 -9.5538 2.00000
44 -9.4953 2.00000
45 -9.4853 2.00000
46 -9.1983 2.00000
47 -9.1755 2.00000
48 -9.1326 2.00000
49 -9.0843 2.00000
50 -8.7122 2.00000
51 -8.6337 2.00000
52 -8.6146 2.00000
53 -8.5901 2.00000
54 -8.2168 2.00000
55 -8.1240 2.00000
56 -8.1079 2.00000
57 -8.1022 2.00000
58 -7.9542 2.00000
59 -7.7313 2.00000
60 -7.5676 2.00000
61 -7.5539 2.00000
62 -7.4082 2.00000
63 -7.3032 2.00000
64 -7.0001 2.00000
65 -6.9344 2.00000
66 -6.8995 2.00000
67 -6.8256 2.00000
68 -6.7932 2.00000
69 -6.7392 2.00000
70 -6.7051 2.00000
71 -6.6860 2.00000
72 -6.6825 2.00000
73 -6.6667 2.00000
74 -6.6329 2.00000
75 -6.5905 2.00000
76 -6.4572 2.00000
77 -6.4270 2.00000
78 -6.2637 2.00000
79 -6.1871 2.00000
80 -6.0634 2.00000
81 -5.9880 2.00000
82 -5.9002 2.00000
83 -5.7810 2.00000
84 -5.7050 2.00000
85 -5.5422 2.00000
86 -5.5306 2.00000
87 -5.4830 2.00000
88 -5.4670 2.00000
89 -5.4265 2.00000
90 -5.2993 2.00000
91 -5.2718 2.00000
92 -5.2681 2.00000
93 -5.2633 2.00000
94 -5.2530 2.00000
95 -5.2200 2.00000
96 -5.1834 2.00000
97 -5.1012 2.00000
98 -4.9699 2.00000
99 -4.9537 2.00000
100 -4.8767 2.00000
101 -4.7939 2.00000
102 -4.7516 2.00000
103 -4.6719 2.00000
104 -4.6417 2.00000
105 -4.6286 2.00000
106 -4.6088 2.00000
107 -4.5069 2.00000
108 -4.4984 2.00000
109 -4.4445 2.00000
110 -4.4251 2.00000
111 -4.3741 2.00000
112 -4.3254 2.00000
113 -4.3076 2.00000
114 -4.2829 2.00000
115 -4.1897 2.00000
116 -4.1627 2.00000
117 -4.1415 2.00000
118 -4.1167 2.00000
119 -4.0677 2.00000
120 -4.0327 2.00000
121 -3.8319 2.00000
122 -3.7732 2.00000
123 -3.5302 2.00000
124 -3.4838 2.00000
125 -3.4589 2.00000
126 -3.4329 2.00000
127 -3.4131 2.00000
128 -3.3423 2.00000
129 -3.2898 2.00000
130 -3.2728 2.00000
131 -3.2676 2.00000
132 -3.2605 2.00000
133 -3.2416 2.00000
134 -3.2046 2.00000
135 -2.9936 2.00000
136 -2.9785 2.00000
137 -2.8127 2.00000
138 -2.7843 2.00000
139 -2.6620 2.00000
140 -2.6048 2.00000
141 -2.5401 2.00000
142 -2.5355 2.00000
143 -2.4955 2.00000
144 -2.4688 2.00000
145 -2.3176 2.00000
146 -2.1169 2.00000
147 -2.0694 2.00000
148 -2.0350 2.00000
149 -2.0223 2.00000
150 -1.9526 2.00000
151 -1.9264 2.00000
152 -1.8987 2.00000
153 -1.8166 2.00000
154 -1.8132 2.00000
155 -1.7067 2.00000
156 -1.5001 2.00000
157 -1.4872 2.00000
158 -1.4301 2.00000
159 -1.4146 2.00001
160 -1.0928 2.01848
161 -1.0779 2.02313
162 -0.9058 2.05401
163 -0.8373 1.90302
164 -0.6472 0.55559
165 0.5154 -0.00000
166 0.5702 -0.00000
167 1.1173 -0.00000
168 1.1282 -0.00000
169 1.1496 -0.00000
170 1.1588 -0.00000
171 1.2238 -0.00000
172 1.2394 -0.00000
173 1.2506 -0.00000
174 1.2603 -0.00000
175 1.2796 -0.00000
176 1.2892 -0.00000
177 1.3285 -0.00000
178 1.3720 -0.00000
179 1.6682 -0.00000
180 1.6838 -0.00000
181 1.8173 -0.00000
182 1.8665 -0.00000
183 1.9187 -0.00000
184 1.9736 -0.00000
185 2.0075 -0.00000
186 2.0364 -0.00000
187 2.1378 -0.00000
188 2.1583 -0.00000
189 2.2575 -0.00000
190 2.2738 -0.00000
191 2.5180 -0.00000
192 2.6253 -0.00000
193 2.6382 -0.00000
194 2.6477 -0.00000
195 2.6842 -0.00000
196 2.7147 -0.00000
197 2.7689 -0.00000
198 2.8092 -0.00000
199 3.0492 -0.00000
200 3.1289 -0.00000
201 3.2403 -0.00000
202 3.3107 -0.00000
203 3.3191 -0.00000
204 3.3348 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1973 2.00000
2 -25.0229 2.00000
3 -24.4956 2.00000
4 -24.4588 2.00000
5 -23.0725 2.00000
6 -21.3863 2.00000
7 -21.3836 2.00000
8 -21.3808 2.00000
9 -21.3779 2.00000
10 -21.2677 2.00000
11 -21.2302 2.00000
12 -20.7042 2.00000
13 -20.6937 2.00000
14 -20.6917 2.00000
15 -20.6801 2.00000
16 -20.6795 2.00000
17 -20.6764 2.00000
18 -20.6436 2.00000
19 -20.5663 2.00000
20 -20.5066 2.00000
21 -20.4466 2.00000
22 -20.4102 2.00000
23 -16.1542 2.00000
24 -11.4391 2.00000
25 -11.4322 2.00000
26 -11.4166 2.00000
27 -11.4007 2.00000
28 -10.8887 2.00000
29 -10.8830 2.00000
30 -10.8451 2.00000
31 -10.8239 2.00000
32 -10.4258 2.00000
33 -10.3360 2.00000
34 -10.2612 2.00000
35 -10.2563 2.00000
36 -9.9720 2.00000
37 -9.7473 2.00000
38 -9.7065 2.00000
39 -9.6881 2.00000
40 -9.6797 2.00000
41 -9.6758 2.00000
42 -9.6461 2.00000
43 -9.6367 2.00000
44 -9.3781 2.00000
45 -9.3541 2.00000
46 -9.2783 2.00000
47 -9.2634 2.00000
48 -9.2387 2.00000
49 -9.2060 2.00000
50 -9.1123 2.00000
51 -9.0699 2.00000
52 -8.5493 2.00000
53 -8.1381 2.00000
54 -8.0650 2.00000
55 -8.0620 2.00000
56 -8.0555 2.00000
57 -8.0420 2.00000
58 -7.9978 2.00000
59 -7.7803 2.00000
60 -7.6707 2.00000
61 -7.4262 2.00000
62 -7.0769 2.00000
63 -6.9674 2.00000
64 -6.9122 2.00000
65 -6.8602 2.00000
66 -6.8434 2.00000
67 -6.8145 2.00000
68 -6.7732 2.00000
69 -6.7282 2.00000
70 -6.6801 2.00000
71 -6.6232 2.00000
72 -6.6203 2.00000
73 -6.5622 2.00000
74 -6.3605 2.00000
75 -6.3101 2.00000
76 -6.2989 2.00000
77 -6.2318 2.00000
78 -5.9544 2.00000
79 -5.8697 2.00000
80 -5.8396 2.00000
81 -5.7679 2.00000
82 -5.6488 2.00000
83 -5.6084 2.00000
84 -5.5584 2.00000
85 -5.5042 2.00000
86 -5.4964 2.00000
87 -5.4843 2.00000
88 -5.3803 2.00000
89 -5.3565 2.00000
90 -5.3162 2.00000
91 -5.2422 2.00000
92 -5.1675 2.00000
93 -5.1067 2.00000
94 -5.0705 2.00000
95 -5.0331 2.00000
96 -5.0163 2.00000
97 -4.9793 2.00000
98 -4.9716 2.00000
99 -4.9427 2.00000
100 -4.9272 2.00000
101 -4.8758 2.00000
102 -4.8250 2.00000
103 -4.7383 2.00000
104 -4.7165 2.00000
105 -4.6965 2.00000
106 -4.6178 2.00000
107 -4.5759 2.00000
108 -4.5180 2.00000
109 -4.4365 2.00000
110 -4.2984 2.00000
111 -4.1838 2.00000
112 -4.1805 2.00000
113 -4.1752 2.00000
114 -4.1690 2.00000
115 -4.1093 2.00000
116 -4.0375 2.00000
117 -3.9951 2.00000
118 -3.9541 2.00000
119 -3.9190 2.00000
120 -3.9089 2.00000
121 -3.8832 2.00000
122 -3.8592 2.00000
123 -3.8488 2.00000
124 -3.8262 2.00000
125 -3.7990 2.00000
126 -3.7884 2.00000
127 -3.7037 2.00000
128 -3.6891 2.00000
129 -3.6384 2.00000
130 -3.5978 2.00000
131 -3.5293 2.00000
132 -3.4807 2.00000
133 -3.4729 2.00000
134 -3.4149 2.00000
135 -3.3754 2.00000
136 -3.3142 2.00000
137 -3.1495 2.00000
138 -3.1036 2.00000
139 -3.0796 2.00000
140 -3.0688 2.00000
141 -2.7839 2.00000
142 -2.7780 2.00000
143 -2.7209 2.00000
144 -2.7081 2.00000
145 -2.3849 2.00000
146 -2.3546 2.00000
147 -2.3318 2.00000
148 -2.2951 2.00000
149 -2.2669 2.00000
150 -2.2546 2.00000
151 -2.2447 2.00000
152 -2.2165 2.00000
153 -2.2128 2.00000
154 -1.9516 2.00000
155 -1.8050 2.00000
156 -1.7441 2.00000
157 -1.7146 2.00000
158 -1.6820 2.00000
159 -1.6501 2.00000
160 -1.5856 2.00000
161 -1.5528 2.00000
162 -1.5477 2.00000
163 -1.5099 2.00000
164 -0.6477 0.55916
165 1.3070 -0.00000
166 1.3104 -0.00000
167 1.3186 -0.00000
168 1.3211 -0.00000
169 1.4014 -0.00000
170 1.4155 -0.00000
171 1.4320 -0.00000
172 1.4414 -0.00000
173 1.4884 -0.00000
174 1.4969 -0.00000
175 1.5435 -0.00000
176 1.5468 -0.00000
177 1.9308 -0.00000
178 1.9400 -0.00000
179 1.9503 -0.00000
180 1.9583 -0.00000
181 2.2945 -0.00000
182 2.2986 -0.00000
183 2.3141 -0.00000
184 2.3249 -0.00000
185 2.8270 -0.00000
186 2.8323 -0.00000
187 2.8613 -0.00000
188 2.8773 -0.00000
189 2.9302 -0.00000
190 2.9482 -0.00000
191 3.0004 -0.00000
192 3.0543 -0.00000
193 3.2983 -0.00000
194 3.3048 -0.00000
195 3.3079 -0.00000
196 3.3137 -0.00000
197 3.4735 -0.00000
198 3.4957 -0.00000
199 3.5056 -0.00000
200 3.5334 -0.00000
201 3.9181 -0.00000
202 3.9291 -0.00000
203 3.9550 -0.00000
204 3.9616 -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
19.174 26.755 0.001 0.001 0.000 0.003 0.002 0.000
26.755 37.339 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.292 -0.000 -0.000 8.004 -0.001 -0.000
0.001 0.002 -0.000 4.293 -0.000 -0.001 8.004 -0.000
0.000 0.000 -0.000 -0.000 4.293 -0.000 -0.000 8.004
0.003 0.004 8.004 -0.001 -0.000 14.936 -0.001 -0.000
0.002 0.003 -0.001 8.004 -0.000 -0.001 14.936 -0.000
0.000 0.000 -0.000 -0.000 8.004 -0.000 -0.000 14.936
total augmentation occupancy for first ion, spin component: 1
5.508 -2.050 -0.003 0.023 0.000 0.004 -0.006 0.000
-2.050 0.877 -0.015 -0.029 -0.000 0.001 0.006 -0.000
-0.003 -0.015 2.972 0.003 0.008 -0.664 0.003 -0.003
0.023 -0.029 0.003 2.885 0.006 0.004 -0.645 -0.002
0.000 -0.000 0.008 0.006 2.854 -0.003 -0.002 -0.632
0.004 0.001 -0.664 0.004 -0.003 0.157 -0.002 0.001
-0.006 0.006 0.003 -0.645 -0.002 -0.002 0.152 0.000
0.000 -0.000 -0.003 -0.002 -0.632 0.001 0.000 0.149
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28429.86520-33899.04624 27947.92736 130.88249 -128.18139 -104.27084
Hartree 32871.13482-27620.73687 31940.68641 115.03727 -131.59752 -69.72205
E(xc) -1327.80031 -1329.26251 -1327.25550 0.14461 -0.04738 -0.15390
Local -65554.82118 57245.56428-64114.38508 -262.75141 268.06170 156.05896
n-local 894.73213 908.29086 910.16994 -3.61050 3.16612 1.23032
augment -24.78427 -18.44519 -26.42038 1.98108 -1.85784 4.21236
Kinetic 4562.59428 4551.52184 4504.58806 18.53740 -10.84807 11.50705
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5226727 -17.5571812 -20.1325275 0.2209517 -1.3043806 -1.1381017
in kB -3.4451785 -13.3743091 -15.3360976 0.1683115 -0.9936213 -0.8669571
external PRESSURE = -10.7185284 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
-----------------------------------------------------------------------------------------------
-.154E+00 0.141E+03 0.271E+01 0.139E+00 -.142E+03 -.313E+01 0.107E-01 0.532E+00 0.436E+00 -.359E-05 -.452E-03 -.399E-04
0.859E-01 0.826E+02 -.207E+01 -.973E-01 -.828E+02 0.176E+01 0.391E-02 0.213E+00 0.309E+00 0.142E-05 0.134E-03 0.960E-04
-.129E+00 0.141E+03 -.231E+01 0.978E-01 -.142E+03 0.277E+01 0.253E-01 0.523E+00 -.468E+00 -.398E-06 -.433E-03 -.676E-05
0.389E+00 0.878E+02 -.917E+00 -.416E+00 -.873E+02 0.845E+00 0.164E-01 -.493E+00 0.697E-01 0.199E-05 0.778E-04 -.826E-04
0.374E+01 -.332E+02 0.561E+02 -.288E+01 0.337E+02 -.577E+02 -.887E+00 -.649E+00 0.152E+01 -.364E-04 0.113E-02 0.930E-04
0.100E+02 -.400E+02 -.328E+02 -.102E+02 0.390E+02 0.346E+02 0.221E+00 0.101E+01 -.171E+01 0.309E-04 0.106E-02 0.109E-03
-.871E+00 0.276E+02 0.669E+00 0.867E+00 -.269E+02 -.139E+01 -.930E-02 -.720E+00 0.723E+00 -.469E-05 0.730E-03 -.160E-03
-.285E+01 0.209E+03 0.517E+02 0.286E+01 -.208E+03 -.532E+02 -.939E-02 -.108E+01 0.153E+01 -.288E-05 -.519E-03 -.344E-04
0.183E+01 0.279E+02 -.121E+01 -.170E+01 -.273E+02 0.188E+01 -.104E+00 -.629E+00 -.654E+00 -.385E-05 0.733E-03 0.157E-03
-.284E+01 0.211E+03 -.500E+02 0.284E+01 -.209E+03 0.515E+02 -.321E-02 -.134E+01 -.151E+01 0.185E-05 -.533E-03 -.603E-04
-.133E+02 -.345E+03 0.150E+02 0.167E+02 0.345E+03 -.130E+02 -.335E+01 -.281E+00 -.208E+01 0.432E-03 0.110E-02 0.377E-03
-.363E+00 0.141E+03 0.304E+01 0.337E+00 -.141E+03 -.336E+01 0.233E-01 0.200E+00 0.313E+00 0.268E-05 -.395E-03 -.232E-04
-.238E+00 0.875E+02 0.799E+00 0.262E+00 -.871E+02 -.753E+00 -.317E-01 -.502E+00 -.393E-01 -.345E-05 0.662E-04 0.823E-04
-.198E+00 0.140E+03 -.369E+01 0.168E+00 -.140E+03 0.392E+01 0.215E-01 0.298E+00 -.247E+00 0.527E-05 -.407E-03 0.696E-04
0.181E+00 0.814E+02 0.244E+01 -.206E+00 -.816E+02 -.208E+01 0.319E-01 0.208E+00 -.344E+00 0.491E-05 0.130E-03 -.952E-04
-.486E+01 -.410E+02 0.346E+02 0.481E+01 0.400E+02 -.364E+02 0.680E-01 0.971E+00 0.177E+01 -.448E-04 0.940E-03 -.144E-03
0.114E+02 -.243E+02 -.433E+02 -.116E+02 0.253E+02 0.455E+02 0.210E+00 -.123E+01 -.210E+01 0.103E-04 0.966E-03 -.548E-04
0.446E-01 0.252E+02 0.154E+01 0.114E+00 -.244E+02 -.195E+01 -.158E+00 -.790E+00 0.420E+00 -.450E-05 0.826E-03 -.119E-03
-.289E+01 0.211E+03 0.502E+02 0.289E+01 -.210E+03 -.518E+02 -.103E-02 -.133E+01 0.155E+01 0.613E-06 -.652E-03 0.379E-05
0.186E+01 0.224E+02 -.218E+01 -.195E+01 -.217E+02 0.255E+01 0.841E-01 -.622E+00 -.336E+00 0.891E-05 0.818E-03 0.116E-03
-.275E+01 0.209E+03 -.520E+02 0.277E+01 -.208E+03 0.536E+02 -.233E-01 -.109E+01 -.160E+01 -.729E-06 -.629E-03 0.917E-04
-.219E+00 0.142E+03 0.258E+01 0.205E+00 -.142E+03 -.306E+01 0.221E-01 0.504E+00 0.487E+00 0.230E-05 -.451E-03 -.405E-04
-.752E-01 0.832E+02 -.186E+01 0.668E-01 -.835E+02 0.157E+01 0.171E-01 0.228E+00 0.285E+00 0.122E-05 0.134E-03 0.980E-04
-.357E+00 0.141E+03 -.241E+01 0.327E+00 -.142E+03 0.286E+01 0.370E-01 0.524E+00 -.465E+00 0.371E-06 -.432E-03 -.792E-05
-.163E+00 0.874E+02 -.796E+00 0.228E+00 -.869E+02 0.720E+00 -.447E-01 -.499E+00 0.724E-01 -.450E-05 0.771E-04 -.844E-04
-.340E+01 -.607E+01 0.551E+02 0.356E+01 0.558E+01 -.574E+02 -.134E+00 0.445E+00 0.233E+01 0.332E-04 0.125E-02 0.176E-03
-.687E+01 -.442E+02 -.382E+02 0.676E+01 0.432E+02 0.399E+02 0.714E-01 0.946E+00 -.162E+01 -.246E-04 0.109E-02 0.128E-03
0.733E+00 0.312E+02 -.629E-01 -.760E+00 -.302E+02 -.861E+00 0.396E-01 -.946E+00 0.881E+00 0.742E-05 0.725E-03 -.160E-03
-.280E+01 0.209E+03 0.515E+02 0.280E+01 -.208E+03 -.531E+02 -.198E-02 -.108E+01 0.156E+01 0.391E-05 -.514E-03 -.346E-04
-.127E+01 0.276E+02 -.247E+01 0.128E+01 -.269E+02 0.317E+01 -.387E-01 -.590E+00 -.635E+00 0.258E-05 0.745E-03 0.156E-03
-.288E+01 0.211E+03 -.500E+02 0.288E+01 -.209E+03 0.515E+02 0.676E-02 -.132E+01 -.152E+01 0.216E-05 -.539E-03 -.611E-04
-.211E+00 0.141E+03 0.320E+01 0.185E+00 -.141E+03 -.347E+01 0.289E-01 0.240E+00 0.281E+00 0.221E-06 -.392E-03 -.213E-04
0.358E+00 0.879E+02 0.118E+01 -.340E+00 -.875E+02 -.105E+01 -.834E-02 -.431E+00 -.120E+00 0.271E-05 0.614E-04 0.764E-04
-.274E+00 0.140E+03 -.338E+01 0.267E+00 -.141E+03 0.366E+01 0.164E-01 0.319E+00 -.276E+00 -.653E-05 -.411E-03 0.690E-04
-.292E+00 0.831E+02 0.204E+01 0.300E+00 -.834E+02 -.173E+01 -.916E-02 0.224E+00 -.311E+00 -.348E-05 0.125E-03 -.897E-04
0.113E+02 -.339E+02 0.331E+02 -.115E+02 0.328E+02 -.349E+02 0.142E+00 0.110E+01 0.168E+01 0.402E-04 0.977E-03 -.134E-03
-.664E+01 -.373E+00 -.472E+02 0.664E+01 0.158E+00 0.498E+02 -.883E-02 0.188E+00 -.262E+01 -.195E-04 0.117E-02 -.161E-03
0.843E+00 0.291E+02 0.103E+01 -.869E+00 -.284E+02 -.136E+01 0.339E-01 -.627E+00 0.322E+00 0.478E-05 0.852E-03 -.122E-03
-.284E+01 0.212E+03 0.504E+02 0.284E+01 -.210E+03 -.519E+02 0.261E-02 -.137E+01 0.151E+01 0.200E-05 -.654E-03 0.393E-05
-.194E+01 0.277E+02 0.201E+00 0.189E+01 -.271E+02 0.111E+00 0.633E-01 -.515E+00 -.307E+00 -.109E-04 0.850E-03 0.125E-03
-.280E+01 0.210E+03 -.521E+02 0.280E+01 -.209E+03 0.537E+02 0.150E-02 -.112E+01 -.155E+01 0.269E-05 -.633E-03 0.924E-04
0.114E+02 -.352E+03 -.244E+02 -.151E+02 0.352E+03 0.231E+02 0.359E+01 -.160E+00 0.134E+01 -.263E-03 0.104E-02 -.597E-03
-.223E+02 -.191E+03 0.188E+02 0.258E+02 0.185E+03 -.867E+00 -.342E+01 0.594E+01 -.179E+02 0.188E-03 0.170E-02 0.255E-03
-.890E+00 -.448E+03 -.544E+01 0.229E+02 0.470E+03 0.119E+02 -.220E+02 -.215E+02 -.648E+01 0.952E-04 0.124E-02 0.218E-03
0.260E+02 0.620E+03 0.501E+02 -.496E+02 -.641E+03 -.564E+02 0.237E+02 0.208E+02 0.630E+01 0.177E-04 -.741E-03 0.130E-03
0.262E+02 0.622E+03 -.499E+02 -.501E+02 -.643E+03 0.564E+02 0.239E+02 0.209E+02 -.656E+01 0.456E-05 -.927E-03 -.276E-03
-.193E+01 -.430E+03 0.916E+01 0.248E+02 0.451E+03 -.156E+02 -.229E+02 -.205E+02 0.642E+01 0.897E-04 0.120E-02 -.831E-04
-.204E+02 -.357E+03 -.806E+02 0.541E+02 0.364E+03 0.730E+02 -.340E+02 -.658E+01 0.742E+01 0.519E-04 0.142E-02 -.266E-03
0.263E+02 0.623E+03 0.505E+02 -.501E+02 -.644E+03 -.569E+02 0.238E+02 0.209E+02 0.646E+01 0.111E-04 -.116E-02 -.104E-03
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.566E+02 0.237E+02 0.205E+02 -.603E+01 0.391E-05 -.948E-03 0.250E-03
0.421E+02 -.308E+03 0.427E+02 -.674E+02 0.307E+03 -.188E+02 0.253E+02 0.139E+01 -.239E+02 -.248E-03 0.162E-02 0.148E-03
-.470E+02 -.444E+03 -.243E+02 0.692E+02 0.465E+03 0.303E+02 -.221E+02 -.213E+02 -.603E+01 0.387E-04 0.131E-02 0.239E-03
0.258E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.629E+01 -.204E-05 -.746E-03 0.126E-03
0.261E+02 0.622E+03 -.498E+02 -.499E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.654E+01 0.813E-05 -.935E-03 -.275E-03
-.455E+02 -.452E+03 0.627E+01 0.678E+02 0.473E+03 -.127E+02 -.224E+02 -.210E+02 0.640E+01 -.396E-04 0.115E-02 -.744E-04
-.421E+01 -.202E+03 -.102E+02 0.263E+01 0.197E+03 -.735E+01 0.159E+01 0.501E+01 0.175E+02 -.902E-04 0.161E-02 -.410E-03
0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.648E+01 -.308E-05 -.115E-02 -.111E-03
0.260E+02 0.619E+03 -.507E+02 -.496E+02 -.640E+03 0.567E+02 0.236E+02 0.207E+02 -.606E+01 0.161E-05 -.968E-03 0.241E-03
0.395E+02 -.849E+02 0.310E+02 -.446E+02 0.858E+02 -.355E+02 0.506E+01 -.861E+00 0.448E+01 0.494E-04 0.186E-03 0.644E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.818E+00 -.467E+01 0.304E-05 -.139E-03 0.369E-04
-.416E+02 0.110E+03 0.313E+02 0.470E+02 -.110E+03 -.360E+02 -.530E+01 0.869E+00 0.471E+01 0.118E-04 -.174E-03 -.511E-04
0.425E+02 -.864E+02 -.286E+02 -.477E+02 0.875E+02 0.330E+02 0.519E+01 -.113E+01 -.440E+01 -.130E-05 0.189E-03 0.187E-04
0.500E+02 -.115E+03 -.721E+01 -.558E+02 0.119E+03 0.563E+01 0.600E+01 -.503E+01 0.165E+01 -.165E-04 0.234E-03 -.561E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.861E+00 -.471E+01 0.117E-04 -.185E-03 -.239E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.861E+00 0.466E+01 0.113E-04 -.149E-03 0.333E-04
-.296E+02 -.120E+03 0.280E+02 0.346E+02 0.126E+03 -.286E+02 -.504E+01 -.609E+01 0.661E+00 -.632E-04 0.208E-03 0.273E-04
0.377E+02 -.825E+02 0.290E+02 -.428E+02 0.834E+02 -.333E+02 0.514E+01 -.915E+00 0.437E+01 0.426E-04 0.198E-03 0.561E-04
-.413E+02 0.109E+03 -.309E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.854E+00 -.467E+01 0.944E-05 -.141E-03 0.403E-04
-.416E+02 0.109E+03 0.313E+02 0.469E+02 -.110E+03 -.360E+02 -.529E+01 0.854E+00 0.471E+01 0.864E-05 -.174E-03 -.496E-04
0.354E+02 -.850E+02 -.331E+02 -.405E+02 0.859E+02 0.375E+02 0.510E+01 -.959E+00 -.442E+01 -.365E-04 0.192E-03 0.309E-04
-.416E+02 0.109E+03 -.312E+02 0.469E+02 -.110E+03 0.359E+02 -.530E+01 0.850E+00 -.471E+01 0.132E-04 -.187E-03 -.236E-04
-.412E+02 0.109E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.830E+00 0.466E+01 0.959E-05 -.152E-03 0.318E-04
0.214E+02 -.136E+03 -.249E+02 -.218E+02 0.141E+03 0.251E+02 0.437E+00 -.591E+01 -.343E+00 0.200E-03 0.621E-03 -.265E-03
0.328E+02 -.478E+03 -.450E+02 -.346E+02 0.477E+03 0.469E+02 0.174E+01 0.125E+01 -.182E+01 0.411E-03 0.224E-02 -.626E-03
-.208E+03 -.757E+03 -.558E+02 0.250E+03 0.771E+03 0.474E+02 -.414E+02 -.140E+02 0.845E+01 -.875E-03 0.170E-02 -.693E-03
-.248E+02 -.752E+03 0.339E+03 0.334E+02 0.771E+03 -.382E+03 -.851E+01 -.186E+02 0.436E+02 0.615E-03 0.175E-02 0.166E-02
0.425E+02 -.788E+03 -.328E+03 -.514E+02 0.804E+03 0.372E+03 0.893E+01 -.160E+02 -.438E+02 -.222E-04 0.141E-02 -.130E-02
0.195E+03 -.742E+03 0.504E+02 -.235E+03 0.754E+03 -.444E+02 0.395E+02 -.112E+02 -.604E+01 0.616E-03 0.161E-02 0.185E-03
0.115E+03 -.838E+03 -.166E+03 -.119E+03 0.851E+03 0.172E+03 0.423E+01 -.126E+02 -.621E+01 0.260E-02 -.865E-03 -.345E-02
-.183E+03 -.724E+03 0.262E+03 0.190E+03 0.723E+03 -.271E+03 -.669E+01 0.147E+01 0.924E+01 -.206E-02 0.190E-02 0.341E-02
-----------------------------------------------------------------------------------------------
-.674E+02 0.648E+01 0.120E+02 0.284E-13 -.148E-11 0.114E-12 0.674E+02 -.649E+01 -.121E+02 0.183E-02 0.237E-01 -.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50200 7.78233 0.68343 -0.005241 0.002837 0.018256
6.50443 9.75764 4.82153 -0.007819 -0.014167 0.004419
0.75456 7.77848 2.09388 -0.005858 0.001149 -0.011509
0.75513 9.70942 3.44809 -0.011106 -0.026409 -0.002855
6.56044 13.69976 4.73546 -0.033514 -0.079085 -0.073296
0.79272 13.61213 3.33221 0.017122 0.002192 0.052311
6.51894 11.62360 0.69967 -0.013059 -0.013109 0.005645
6.47742 5.80880 4.79164 -0.000087 0.002389 0.000108
0.76243 11.61034 2.09221 0.025790 0.010968 0.019266
0.72933 5.79010 3.40340 -0.002080 0.008202 -0.001475
2.53984 16.64963 5.72882 -0.049088 -0.185201 -0.046912
6.50607 7.79409 6.11926 -0.002783 -0.002558 -0.002309
6.51010 9.72406 10.17672 -0.008066 -0.040538 0.006773
0.75953 7.81052 7.51951 -0.008605 -0.021217 -0.015457
0.76176 9.79067 8.80269 0.006586 -0.020990 0.010522
6.52289 13.62184 10.28734 0.015322 -0.011283 -0.025034
0.78469 13.71757 8.94018 -0.002153 -0.195455 0.082051
6.51352 11.74962 6.10093 0.000395 0.003680 0.005536
6.47702 5.78816 10.21470 -0.000253 0.021562 0.008984
0.75912 11.78432 7.51522 -0.001742 0.032211 0.033693
0.73070 5.81266 8.82964 -0.002146 -0.002921 0.008397
2.66928 7.77685 0.68315 0.007666 0.004918 0.017402
2.67345 9.76077 4.81631 0.008421 -0.002812 -0.007552
4.58492 7.78215 2.09450 0.006457 0.007516 -0.012714
4.59143 9.71785 3.44526 0.020161 -0.028067 -0.002688
2.71177 13.67826 4.71030 0.029327 -0.041233 -0.030186
4.64661 13.63413 3.34727 -0.036447 0.009833 0.044971
2.68760 11.59767 0.73021 0.012599 0.028364 -0.042486
2.64539 5.80862 4.79017 0.001568 -0.005819 -0.002002
4.61431 11.62546 2.09549 -0.025567 0.022015 0.063488
4.56118 5.79161 3.40373 0.007014 0.019249 -0.007674
2.67191 7.79623 6.11434 0.002480 -0.009619 0.010436
2.67555 9.71710 10.17989 0.009774 -0.011959 0.013848
4.58732 7.79824 7.51483 0.009184 -0.000986 -0.003422
4.59215 9.77001 8.80557 -0.001402 -0.005175 0.005692
2.69197 13.58785 10.32286 -0.048174 0.011169 -0.044201
4.58977 13.66471 8.93391 -0.016839 -0.026064 0.023894
2.67354 11.74595 6.10539 0.007747 0.041585 -0.005591
2.64515 5.78610 10.21585 0.001978 0.006593 0.007723
4.59344 11.75279 7.50698 0.015354 0.023836 0.005021
4.56040 5.80666 8.82947 0.004568 -0.004000 0.005735
4.57445 16.68797 8.05450 -0.115877 -0.135296 0.040052
2.71116 15.02196 5.66310 0.062703 0.011358 -0.032374
0.84849 14.93669 2.29643 0.002607 0.001662 0.011105
2.56157 4.50942 5.86422 -0.003385 -0.004545 0.006886
0.64368 4.48053 2.34166 0.000994 -0.001572 -0.000168
2.78236 14.91211 0.51786 0.021971 -0.005035 -0.001485
0.95919 15.16243 8.17257 -0.299515 0.381677 -0.151646
2.56047 4.48021 0.44455 -0.002114 -0.009097 0.000770
0.64625 4.52330 7.74396 -0.003159 -0.001737 -0.004427
6.54366 15.02527 5.71854 0.059908 0.174182 0.008060
4.70824 14.94721 2.29953 0.013125 -0.006829 0.010253
6.39196 4.51022 5.86641 0.000588 -0.004380 0.003169
4.47739 4.48264 2.34097 0.000345 0.004479 0.002107
6.60397 14.94555 0.48659 -0.003680 -0.000974 -0.010489
4.54793 15.05382 8.05743 0.007785 -0.018349 -0.044227
6.39220 4.48181 0.44337 0.002825 0.005771 -0.003807
4.47728 4.51545 7.74605 -0.001490 -0.005871 -0.001644
0.08477 15.02865 1.64010 -0.011375 0.009636 0.002540
7.15208 4.42629 6.51865 0.004251 0.001887 0.002023
1.40141 4.39030 1.68909 0.004566 0.005100 0.002298
2.00995 15.04155 1.15413 -0.002780 -0.020993 0.003662
0.19860 15.75724 7.98137 0.217045 -0.215670 0.069717
7.14999 4.39256 1.09623 0.001210 0.005518 -0.002415
1.40718 4.43307 7.09332 0.004812 0.008005 0.001367
7.18596 15.76432 5.61123 -0.109046 -0.123155 0.014320
3.93230 15.04632 1.65783 -0.000118 -0.003170 0.011425
3.32158 4.42060 6.51566 0.003926 0.009576 0.000940
5.23501 4.39441 1.68772 -0.000496 0.003259 0.004034
5.83543 15.05171 1.13513 -0.000699 0.013254 0.018699
3.31835 4.39257 1.09748 0.001555 0.003509 -0.002701
5.23789 4.42965 7.09429 0.003503 0.001962 0.001358
3.35386 18.37193 7.04957 0.108513 -0.241067 -0.117185
3.43139 17.31022 6.98754 -0.061186 -0.051736 0.087045
6.11115 17.09023 7.77823 -0.087441 0.016587 -0.000118
2.81098 17.21483 4.25898 0.080597 -0.004298 0.137572
4.29372 17.20189 9.54215 0.070311 0.055825 0.004468
0.94862 16.91107 5.91579 -0.010146 0.097205 -0.050041
3.50045 19.91446 6.90301 0.203775 0.122784 -0.296624
4.45942 19.37135 5.55746 -0.091893 0.408933 0.158670
-----------------------------------------------------------------------------------
total drift: 0.026175 0.020274 -0.036560
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2370312501 eV
energy without entropy= -444.2068413159 energy(sigma->0) = -444.22696794
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.703
2 0.723 0.926 0.061 1.711
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.718
5 0.705 0.925 0.166 1.796
6 0.710 0.926 0.152 1.787
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.726
10 0.706 0.917 0.148 1.771
11 0.628 0.949 0.477 2.054
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.923 0.060 1.707
16 0.710 0.928 0.152 1.790
17 0.706 0.926 0.168 1.799
18 0.726 0.920 0.056 1.702
19 0.706 0.916 0.148 1.770
20 0.727 0.915 0.055 1.697
21 0.706 0.915 0.148 1.769
22 0.724 0.924 0.057 1.705
23 0.723 0.926 0.061 1.710
24 0.724 0.923 0.056 1.704
25 0.723 0.931 0.062 1.716
26 0.704 0.916 0.168 1.787
27 0.711 0.920 0.151 1.782
28 0.725 0.943 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.710 0.929 0.152 1.792
37 0.703 0.920 0.170 1.794
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.953 0.484 2.064
43 1.236 2.973 0.005 4.214
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.245 2.941 0.010 4.196
49 1.247 2.932 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 1.247 2.935 0.009 4.191
56 1.235 2.978 0.005 4.218
57 1.247 2.931 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 0.145 0.005 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 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 0.137 0.004 0.000 0.142
74 0.961 2.260 0.008 3.229
75 1.472 3.752 0.005 5.229
76 1.475 3.748 0.006 5.228
77 1.474 3.751 0.006 5.230
78 1.471 3.757 0.005 5.233
79 1.500 3.568 0.003 5.071
80 1.503 3.548 0.002 5.053
--------------------------------------------------
tot 61.82 110.37 5.01 177.20
total amount of memory used by VASP MPI-rank0 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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): 805.248
User time (sec): 803.192
System time (sec): 2.056
Elapsed time (sec): 805.325
Maximum memory used (kb): 1614932.
Average memory used (kb): N/A
Minor page faults: 196145
Major page faults: 0
Voluntary context switches: 8686