iterations/neb0_image03_iter71_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 2024.09.20 00:04:36
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 25 2.36 4 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 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.537 0.308- 44 1.68 9 2.36 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 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 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 0.849 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 0.694- 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 2.36 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 1.64 6 2.36 27 2.37 38 2.38
27 0.606 0.538 0.309- 52 1.68 5 2.36 26 2.37 30 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 2.37 10 2.37 32 2.39
30 0.602 0.459 0.194- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 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 0.952- 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 0.600 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 0.522- 11 1.64 26 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.048- 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 0.98 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 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 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 0.439 0.726 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 0.456 0.786 0.637-
80 0.581 0.765 0.514-
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)
0.848456100 0.307291560 0.063079370
0.848739480 0.385255670 0.444887710
0.098441250 0.307131550 0.193188560
0.098484730 0.383342280 0.318146880
0.855992020 0.540924750 0.436877530
0.103560840 0.537471620 0.307592740
0.850508960 0.458898700 0.064628270
0.845255270 0.229360690 0.442147720
0.099562870 0.458420160 0.193074490
0.095155630 0.228629860 0.314035050
0.331361710 0.657339840 0.528558470
0.848999550 0.307748890 0.564635430
0.849499290 0.383897570 0.939065090
0.099058500 0.308365010 0.693826190
0.099431630 0.386530580 0.812312490
0.851173810 0.537805590 0.949236930
0.102243870 0.541535650 0.824918040
0.849968470 0.463939890 0.562887860
0.845212420 0.228566810 0.942581290
0.099049970 0.465318220 0.693514730
0.095333240 0.229511130 0.814760460
0.348355780 0.307076450 0.063060150
0.348941250 0.385352070 0.444339420
0.598336400 0.307296290 0.193246520
0.599237760 0.383656340 0.317896150
0.354001460 0.540173320 0.434789020
0.606155290 0.538386010 0.309005910
0.350786560 0.457966220 0.067268280
0.345207390 0.229338600 0.442002910
0.601991670 0.459040010 0.193611930
0.595222710 0.228702910 0.314044860
0.348652120 0.307799660 0.564239470
0.349194920 0.383665120 0.939373160
0.598648520 0.307910880 0.693414060
0.599263410 0.385767600 0.812530140
0.351033380 0.536548450 0.952356340
0.598832670 0.539701600 0.824126480
0.348970650 0.463829690 0.563299760
0.345166690 0.228472510 0.942686820
0.599545230 0.464092570 0.692715250
0.595110910 0.229271370 0.814752340
0.597002710 0.658853620 0.743239240
0.354260560 0.593133000 0.522131590
0.110761430 0.589762550 0.211869500
0.334232910 0.178041710 0.541138050
0.083978560 0.176914350 0.216066200
0.363104580 0.588799990 0.047772260
0.124897290 0.598767010 0.754097040
0.334096320 0.176894710 0.041029530
0.084294900 0.178605350 0.714551450
0.853837810 0.593339470 0.527605590
0.614443460 0.590149970 0.212123530
0.834101710 0.178082720 0.541335210
0.584258360 0.177002760 0.216008270
0.861786940 0.590090060 0.044868110
0.593486940 0.594404770 0.743413880
0.834144850 0.176971740 0.040911160
0.584229090 0.178290540 0.714747400
0.011077490 0.593432610 0.151323210
0.933320210 0.174769840 0.601515420
0.182885110 0.173352220 0.155864760
0.262288690 0.593880980 0.106479790
0.026481490 0.622269210 0.736112910
0.933037230 0.173442160 0.101154280
0.183637460 0.175045680 0.654537260
0.937959550 0.622395830 0.518024730
0.513185570 0.594099940 0.152916760
0.433448360 0.174548780 0.601235210
0.683135570 0.173510710 0.155736740
0.761557100 0.594307170 0.104784970
0.433028670 0.173439670 0.101261840
0.683520860 0.174906140 0.654624010
0.438544330 0.725586410 0.649924050
0.447996070 0.683394120 0.644527770
0.797366640 0.674800030 0.717933880
0.366841780 0.679632660 0.393001460
0.560305300 0.679325490 0.880279740
0.123973420 0.667862890 0.546250760
0.456385110 0.786381750 0.637313340
0.581003750 0.764612030 0.513826140
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)
0.84845610 0.30729156 0.06307937
0.84873948 0.38525567 0.44488771
0.09844125 0.30713155 0.19318856
0.09848473 0.38334228 0.31814688
0.85599202 0.54092475 0.43687753
0.10356084 0.53747162 0.30759274
0.85050896 0.45889870 0.06462827
0.84525527 0.22936069 0.44214772
0.09956287 0.45842016 0.19307449
0.09515563 0.22862986 0.31403505
0.33136171 0.65733984 0.52855847
0.84899955 0.30774889 0.56463543
0.84949929 0.38389757 0.93906509
0.09905850 0.30836501 0.69382619
0.09943163 0.38653058 0.81231249
0.85117381 0.53780559 0.94923693
0.10224387 0.54153565 0.82491804
0.84996847 0.46393989 0.56288786
0.84521242 0.22856681 0.94258129
0.09904997 0.46531822 0.69351473
0.09533324 0.22951113 0.81476046
0.34835578 0.30707645 0.06306015
0.34894125 0.38535207 0.44433942
0.59833640 0.30729629 0.19324652
0.59923776 0.38365634 0.31789615
0.35400146 0.54017332 0.43478902
0.60615529 0.53838601 0.30900591
0.35078656 0.45796622 0.06726828
0.34520739 0.22933860 0.44200291
0.60199167 0.45904001 0.19361193
0.59522271 0.22870291 0.31404486
0.34865212 0.30779966 0.56423947
0.34919492 0.38366512 0.93937316
0.59864852 0.30791088 0.69341406
0.59926341 0.38576760 0.81253014
0.35103338 0.53654845 0.95235634
0.59883267 0.53970160 0.82412648
0.34897065 0.46382969 0.56329976
0.34516669 0.22847251 0.94268682
0.59954523 0.46409257 0.69271525
0.59511091 0.22927137 0.81475234
0.59700271 0.65885362 0.74323924
0.35426056 0.59313300 0.52213159
0.11076143 0.58976255 0.21186950
0.33423291 0.17804171 0.54113805
0.08397856 0.17691435 0.21606620
0.36310458 0.58879999 0.04777226
0.12489729 0.59876701 0.75409704
0.33409632 0.17689471 0.04102953
0.08429490 0.17860535 0.71455145
0.85383781 0.59333947 0.52760559
0.61444346 0.59014997 0.21212353
0.83410171 0.17808272 0.54133521
0.58425836 0.17700276 0.21600827
0.86178694 0.59009006 0.04486811
0.59348694 0.59440477 0.74341388
0.83414485 0.17697174 0.04091116
0.58422909 0.17829054 0.71474740
0.01107749 0.59343261 0.15132321
0.93332021 0.17476984 0.60151542
0.18288511 0.17335222 0.15586476
0.26228869 0.59388098 0.10647979
0.02648149 0.62226921 0.73611291
0.93303723 0.17344216 0.10115428
0.18363746 0.17504568 0.65453726
0.93795955 0.62239583 0.51802473
0.51318557 0.59409994 0.15291676
0.43344836 0.17454878 0.60123521
0.68313557 0.17351071 0.15573674
0.76155710 0.59430717 0.10478497
0.43302867 0.17343967 0.10126184
0.68352086 0.17490614 0.65462401
0.43854433 0.72558641 0.64992405
0.44799607 0.68339412 0.64452777
0.79736664 0.67480003 0.71793388
0.36684178 0.67963266 0.39300146
0.56030530 0.67932549 0.88027974
0.12397342 0.66786289 0.54625076
0.45638511 0.78638175 0.63731334
0.58100375 0.76461203 0.51382614
position of ions in cartesian coordinates (Angst):
6.50180394 7.78252751 0.68360753
6.50397551 9.75706215 4.82136378
0.75436514 7.77847506 2.09363465
0.75469833 9.70860325 3.44784046
6.55955245 13.69956840 4.73455538
0.79359707 13.61211374 3.33346250
6.51753521 11.62216026 0.70039337
6.47727566 5.80883471 4.79166980
0.76296023 11.61004066 2.09239845
0.72918711 5.79032556 3.40327949
2.53925792 16.64792026 5.72812556
6.50596845 7.79410994 6.11910096
6.50979801 9.72266664 10.17689254
0.75909519 7.80971392 7.51917482
0.76195452 9.78935078 8.80324166
6.52263002 13.62057193 10.28712741
0.78350500 13.71504018 8.93985128
6.51339338 11.74983444 6.10016209
6.47694730 5.78872874 10.21499851
0.75902983 11.78474230 7.51579944
0.73054815 5.81264478 8.82977094
2.66948518 7.77707959 0.68339924
2.67397169 9.75950360 4.81542182
4.58511167 7.78264730 2.09426278
4.59201888 9.71655720 3.44512323
2.71274859 13.68053754 4.71192165
4.64502860 13.63527177 3.34877739
2.68811249 11.59854408 0.72900384
2.64535875 5.80827525 4.79010046
4.61312237 11.62573910 2.09822282
4.56125115 5.79217564 3.40338580
2.67175606 7.79539575 6.11480984
2.67591559 9.71677956 10.18023117
4.58750347 7.79821253 7.51470846
4.59221544 9.77002739 8.80560039
2.69000389 13.58873335 10.32093327
4.58891463 13.66859066 8.93127294
2.67419699 11.74704349 6.10462596
2.64504686 5.78634048 10.21614217
4.59437505 11.75370125 7.50713527
4.56039441 5.80657257 8.82968294
4.57489147 16.68625855 8.05467689
2.71473410 15.02180498 5.65847580
0.84877591 14.93644429 2.29608486
2.56126021 4.50911996 5.86445374
0.64353610 4.48056821 2.34156559
2.78250671 14.91206631 0.51772040
0.95710042 15.16449305 8.17234569
2.56021351 4.48007080 0.44464768
0.64596025 4.52339482 7.74377985
6.54304452 15.02703409 5.71779896
4.70854168 14.94625617 2.29883785
6.39180481 4.51015858 5.86659042
4.47723024 4.48280730 2.34093778
6.60395950 14.94473888 0.48624737
4.54794977 15.05401409 8.05656951
6.39213540 4.48202168 0.44336488
4.47700594 4.51542187 7.74590341
0.08488791 15.02939297 1.63992897
7.15212610 4.42625592 6.51877900
1.40146689 4.39035299 1.68914693
2.00994446 15.04074848 1.15394917
0.20293031 15.75971447 7.97744700
7.14995760 4.39263083 1.09623523
1.40723222 4.43324190 7.09339047
7.18767783 15.76292127 5.61396869
3.93259234 15.04629390 1.65719869
3.32155813 4.42065731 6.51574229
5.23493619 4.39436694 1.68775954
5.83588821 15.05154225 1.13558196
3.31834200 4.39256777 1.09740089
5.23788870 4.42970788 7.09433060
3.36060906 18.37634654 7.04339591
3.43303868 17.30777616 6.98491502
6.11030030 17.09012052 7.78043612
2.81114524 17.21251267 4.25905900
4.29367554 17.20473322 9.53982042
0.95002071 16.91442912 5.91986151
3.49732474 19.91606148 6.90673037
4.45228984 19.36471719 5.56846747
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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 2360
Maximum index for augmentation-charges 4213 (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) : 0.2098317E+04 (-0.1159940E+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 = 22485.83776814
-Hartree energ DENC = -36669.04695006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74509925
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01104481
eigenvalues EBANDS = -528.31754114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.31677389 eV
energy without entropy = 2098.30572908 energy(sigma->0) = 2098.31309229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237038E+04 (-0.2146281E+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 = 22485.83776814
-Hartree energ DENC = -36669.04695006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74509925
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00429810
eigenvalues EBANDS = -2765.34852420
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.72095588 eV
energy without entropy = -138.72525398 energy(sigma->0) = -138.72238858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3247830E+03 (-0.3192906E+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 = 22485.83776814
-Hartree energ DENC = -36669.04695006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74509925
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03167972
eigenvalues EBANDS = -3090.09554133
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.50395083 eV
energy without entropy = -463.47227111 energy(sigma->0) = -463.49339093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1311895E+02 (-0.1307324E+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 = 22485.83776814
-Hartree energ DENC = -36669.04695006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74509925
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02985180
eigenvalues EBANDS = -3103.21631900
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.62290058 eV
energy without entropy = -476.59304878 energy(sigma->0) = -476.61294998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4509978E+00 (-0.4507964E+00)
number of electron 325.9999908 magnetization
augmentation part 12.3325373 magnetization
Broyden mixing:
rms(total) = 0.43298E+01 rms(broyden)= 0.43268E+01
rms(prec ) = 0.45320E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -36669.04695006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74509925
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02980917
eigenvalues EBANDS = -3103.66735943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.07389838 eV
energy without entropy = -477.04408921 energy(sigma->0) = -477.06396199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2307063E+02 (-0.1487493E+02)
number of electron 325.9999954 magnetization
augmentation part 7.8892955 magnetization
Broyden mixing:
rms(total) = 0.41675E+01 rms(broyden)= 0.41655E+01
rms(prec ) = 0.45718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5302
0.5302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37060.14634693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.89814900
PAW double counting = 19960.19927461 -19291.73806800
entropy T*S EENTRO = 0.01892383
eigenvalues EBANDS = -2709.95484686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.00327200 eV
energy without entropy = -454.02219583 energy(sigma->0) = -454.00957994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.5327950E+00 (-0.8251480E+01)
number of electron 325.9999928 magnetization
augmentation part 9.6079337 magnetization
Broyden mixing:
rms(total) = 0.21888E+01 rms(broyden)= 0.21858E+01
rms(prec ) = 0.23267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7594
1.1599 0.3589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37094.05158246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.42856553
PAW double counting = 23505.28754114 -22834.88685952
entropy T*S EENTRO = -0.02053156
eigenvalues EBANDS = -2675.94725248
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.47047702 eV
energy without entropy = -453.44994546 energy(sigma->0) = -453.46363316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6652639E+01 (-0.9868126E+00)
number of electron 325.9999931 magnetization
augmentation part 9.6533416 magnetization
Broyden mixing:
rms(total) = 0.13609E+01 rms(broyden)= 0.13608E+01
rms(prec ) = 0.14971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1078
0.4007 0.9465 1.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37142.85908174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26097837
PAW double counting = 29054.26510314 -28384.82935667
entropy T*S EENTRO = -0.01530786
eigenvalues EBANDS = -2624.35981514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.81783756 eV
energy without entropy = -446.80252970 energy(sigma->0) = -446.81273494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.4419434E+00 (-0.2527848E+01)
number of electron 325.9999935 magnetization
augmentation part 8.8362015 magnetization
Broyden mixing:
rms(total) = 0.11904E+01 rms(broyden)= 0.11804E+01
rms(prec ) = 0.12398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
1.9557 0.9642 0.3842 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37169.90011663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57607694
PAW double counting = 34772.28560607 -34104.00969400
entropy T*S EENTRO = 0.05076131
eigenvalues EBANDS = -2602.98205698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.25978094 eV
energy without entropy = -447.31054225 energy(sigma->0) = -447.27670138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8047851E+00 (-0.3254108E+00)
number of electron 325.9999940 magnetization
augmentation part 8.7962510 magnetization
Broyden mixing:
rms(total) = 0.10928E+01 rms(broyden)= 0.10923E+01
rms(prec ) = 0.11505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8695
1.8674 0.9622 0.4016 0.5582 0.5582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37170.46286261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.60123148
PAW double counting = 34877.79361368 -34209.25650339
entropy T*S EENTRO = 0.02668262
eigenvalues EBANDS = -2601.87679994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.45499582 eV
energy without entropy = -446.48167844 energy(sigma->0) = -446.46389003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.9721890E+00 (-0.6755626E-01)
number of electron 325.9999935 magnetization
augmentation part 8.8652282 magnetization
Broyden mixing:
rms(total) = 0.89665E+00 rms(broyden)= 0.89635E+00
rms(prec ) = 0.94989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
1.4395 1.4395 1.3951 0.8605 0.4404 0.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37169.64052753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.22262448
PAW double counting = 34407.79694932 -33738.83526162
entropy T*S EENTRO = 0.00554720
eigenvalues EBANDS = -2601.75178096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48280677 eV
energy without entropy = -445.48835397 energy(sigma->0) = -445.48465584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1330677E-02 (-0.8734363E+00)
number of electron 325.9999931 magnetization
augmentation part 9.6841243 magnetization
Broyden mixing:
rms(total) = 0.11987E+01 rms(broyden)= 0.11885E+01
rms(prec ) = 0.13160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9634
2.2565 0.8663 0.8663 0.9877 0.9877 0.3898 0.3898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37177.85808476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.41066378
PAW double counting = 33435.91059537 -32766.05353060
entropy T*S EENTRO = -0.01062165
eigenvalues EBANDS = -2593.60280194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48413745 eV
energy without entropy = -445.47351579 energy(sigma->0) = -445.48059690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1108183E+01 (-0.1327048E+00)
number of electron 325.9999941 magnetization
augmentation part 8.9667047 magnetization
Broyden mixing:
rms(total) = 0.52984E+00 rms(broyden)= 0.51300E+00
rms(prec ) = 0.56103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8883
2.3509 0.9920 0.9920 0.8178 0.8178 0.4186 0.4186 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37178.39015272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96115763
PAW double counting = 34673.93554440 -34004.42362779
entropy T*S EENTRO = 0.01900496
eigenvalues EBANDS = -2593.19752377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37595494 eV
energy without entropy = -444.39495991 energy(sigma->0) = -444.38228993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1457327E+00 (-0.2616849E-01)
number of electron 325.9999939 magnetization
augmentation part 9.0448336 magnetization
Broyden mixing:
rms(total) = 0.26505E+00 rms(broyden)= 0.26501E+00
rms(prec ) = 0.28836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9251
2.3006 1.2692 1.2692 0.9642 0.6037 0.6037 0.5528 0.3814 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37181.99403813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96690707
PAW double counting = 34690.15731529 -34020.62045102
entropy T*S EENTRO = -0.02800513
eigenvalues EBANDS = -2589.43159264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23022222 eV
energy without entropy = -444.20221709 energy(sigma->0) = -444.22088718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3489852E-01 (-0.3034769E-01)
number of electron 325.9999937 magnetization
augmentation part 9.1758722 magnetization
Broyden mixing:
rms(total) = 0.10243E+00 rms(broyden)= 0.98856E-01
rms(prec ) = 0.10334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0279
2.4726 1.5545 1.5545 1.0521 1.0521 0.6159 0.6159 0.5986 0.3815 0.3815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37185.42357072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92865649
PAW double counting = 34658.10795624 -33988.50009564
entropy T*S EENTRO = -0.03549651
eigenvalues EBANDS = -2585.99241589
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19532370 eV
energy without entropy = -444.15982719 energy(sigma->0) = -444.18349153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3075699E-01 (-0.3574226E-02)
number of electron 325.9999938 magnetization
augmentation part 9.1398994 magnetization
Broyden mixing:
rms(total) = 0.64318E-01 rms(broyden)= 0.64243E-01
rms(prec ) = 0.69697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0234
2.5606 1.4713 1.3280 1.3280 1.2096 0.6013 0.6013 0.6972 0.6972 0.3816
0.3816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37191.37463947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18490966
PAW double counting = 34836.77485579 -34167.19163951
entropy T*S EENTRO = -0.02568087
eigenvalues EBANDS = -2580.31352864
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22608069 eV
energy without entropy = -444.20039982 energy(sigma->0) = -444.21752040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.8831043E-02 (-0.1320657E-02)
number of electron 325.9999937 magnetization
augmentation part 9.2108108 magnetization
Broyden mixing:
rms(total) = 0.14078E+00 rms(broyden)= 0.13967E+00
rms(prec ) = 0.15510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0025
2.4089 2.0790 1.2046 1.2046 1.1956 0.8770 0.6218 0.6218 0.5251 0.5251
0.3831 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37193.34412217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21346952
PAW double counting = 34838.83223626 -34169.22774390
entropy T*S EENTRO = -0.05222640
eigenvalues EBANDS = -2578.37616739
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23491173 eV
energy without entropy = -444.18268534 energy(sigma->0) = -444.21750293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7478578E-02 (-0.3161944E-03)
number of electron 325.9999937 magnetization
augmentation part 9.1738293 magnetization
Broyden mixing:
rms(total) = 0.54298E-01 rms(broyden)= 0.53976E-01
rms(prec ) = 0.59831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
2.5609 1.8527 1.8527 1.1451 1.1451 0.9845 0.9845 0.6640 0.6640 0.5458
0.5458 0.3826 0.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37193.64047431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22480864
PAW double counting = 34835.54444763 -34165.94531534
entropy T*S EENTRO = -0.03874956
eigenvalues EBANDS = -2578.09179257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22743315 eV
energy without entropy = -444.18868360 energy(sigma->0) = -444.21451663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2797066E-02 (-0.4209210E-03)
number of electron 325.9999938 magnetization
augmentation part 9.1344804 magnetization
Broyden mixing:
rms(total) = 0.47366E-01 rms(broyden)= 0.46276E-01
rms(prec ) = 0.50560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1052
2.3813 2.2404 2.2404 1.2612 1.2612 1.0741 1.0741 0.6600 0.6600 0.7532
0.5511 0.5511 0.3826 0.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37194.24973057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27772187
PAW double counting = 34866.58592315 -34197.00948235
entropy T*S EENTRO = -0.02401822
eigenvalues EBANDS = -2577.53028644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23023022 eV
energy without entropy = -444.20621200 energy(sigma->0) = -444.22222415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1970021E-02 (-0.2577166E-03)
number of electron 325.9999938 magnetization
augmentation part 9.1616354 magnetization
Broyden mixing:
rms(total) = 0.22539E-01 rms(broyden)= 0.22103E-01
rms(prec ) = 0.24688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
2.7614 1.7027 1.7027 1.5794 1.1796 1.1796 1.1843 0.6680 0.6680 0.7129
0.7129 0.3826 0.3826 0.5599 0.5599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37195.54878059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28627009
PAW double counting = 34853.24445940 -34183.66593983
entropy T*S EENTRO = -0.03365575
eigenvalues EBANDS = -2576.23419590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23220024 eV
energy without entropy = -444.19854449 energy(sigma->0) = -444.22098166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6847005E-03 (-0.4215341E-04)
number of electron 325.9999938 magnetization
augmentation part 9.1487770 magnetization
Broyden mixing:
rms(total) = 0.13555E-01 rms(broyden)= 0.13333E-01
rms(prec ) = 0.14670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
2.9092 2.2311 1.3892 1.3892 1.2808 1.2808 1.3259 0.9008 0.9008 0.6543
0.6543 0.7197 0.3826 0.3826 0.5400 0.5400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37195.72330861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30197311
PAW double counting = 34865.01510085 -34195.44291101
entropy T*S EENTRO = -0.02834521
eigenvalues EBANDS = -2576.07503642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23288494 eV
energy without entropy = -444.20453973 energy(sigma->0) = -444.22343654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.6975945E-03 (-0.3860722E-04)
number of electron 325.9999938 magnetization
augmentation part 9.1518833 magnetization
Broyden mixing:
rms(total) = 0.46639E-02 rms(broyden)= 0.46373E-02
rms(prec ) = 0.54457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
2.8523 1.8962 1.8962 1.4836 1.4836 1.3663 1.3663 0.8791 0.8791 0.6521
0.6521 0.7458 0.7458 0.3826 0.3826 0.5505 0.5505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37196.23537891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31162567
PAW double counting = 34872.44597874 -34202.88158432
entropy T*S EENTRO = -0.02981170
eigenvalues EBANDS = -2575.56405436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23358254 eV
energy without entropy = -444.20377084 energy(sigma->0) = -444.22364530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1023427E-02 (-0.1680536E-04)
number of electron 325.9999938 magnetization
augmentation part 9.1500798 magnetization
Broyden mixing:
rms(total) = 0.70461E-02 rms(broyden)= 0.70369E-02
rms(prec ) = 0.79343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
2.8266 2.3967 2.3967 1.2888 1.2888 1.4084 1.2432 1.2432 0.9175 0.9175
0.6559 0.6559 0.8109 0.8109 0.3826 0.3826 0.5451 0.5451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37196.61481010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31772684
PAW double counting = 34878.05118553 -34208.49365659
entropy T*S EENTRO = -0.02898148
eigenvalues EBANDS = -2575.18571250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23460596 eV
energy without entropy = -444.20562448 energy(sigma->0) = -444.22494547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1108516E-02 (-0.1569340E-04)
number of electron 325.9999938 magnetization
augmentation part 9.1531109 magnetization
Broyden mixing:
rms(total) = 0.21503E-02 rms(broyden)= 0.20449E-02
rms(prec ) = 0.24612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
3.9456 2.4802 1.6522 1.6522 1.5197 1.5197 1.2981 1.2981 1.0218 1.0218
0.6552 0.6552 0.8232 0.8232 0.7306 0.3826 0.3826 0.5458 0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37197.32559071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32623127
PAW double counting = 34881.78270165 -34212.23073651
entropy T*S EENTRO = -0.03012337
eigenvalues EBANDS = -2574.47783915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23571448 eV
energy without entropy = -444.20559111 energy(sigma->0) = -444.22567336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6635770E-03 (-0.1193638E-04)
number of electron 325.9999938 magnetization
augmentation part 9.1558547 magnetization
Broyden mixing:
rms(total) = 0.75571E-02 rms(broyden)= 0.75155E-02
rms(prec ) = 0.83014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
4.0715 2.7415 2.1944 1.5967 1.5967 1.2895 1.2895 1.3281 1.0452 1.0452
0.8826 0.8826 0.6557 0.6557 0.7634 0.7634 0.3826 0.3826 0.5455 0.5455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37197.92503268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33311059
PAW double counting = 34886.71763065 -34217.16724664
entropy T*S EENTRO = -0.03125887
eigenvalues EBANDS = -2573.88322346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23637806 eV
energy without entropy = -444.20511919 energy(sigma->0) = -444.22595844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.1538425E-03 (-0.2405034E-05)
number of electron 325.9999938 magnetization
augmentation part 9.1570634 magnetization
Broyden mixing:
rms(total) = 0.97235E-02 rms(broyden)= 0.97155E-02
rms(prec ) = 0.10768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
5.3296 2.7171 2.4116 1.8338 1.8338 1.2649 1.2649 1.2688 1.2688 1.1230
0.9806 0.9806 0.6553 0.6553 0.8070 0.8070 0.7507 0.3826 0.3826 0.5457
0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37198.04150039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33071730
PAW double counting = 34885.57036392 -34216.01932695
entropy T*S EENTRO = -0.03159990
eigenvalues EBANDS = -2573.76482821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23653190 eV
energy without entropy = -444.20493199 energy(sigma->0) = -444.22599860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1068524E-03 (-0.4272235E-05)
number of electron 325.9999938 magnetization
augmentation part 9.1531656 magnetization
Broyden mixing:
rms(total) = 0.16392E-02 rms(broyden)= 0.14182E-02
rms(prec ) = 0.15499E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
5.3814 2.8214 2.3141 1.7899 1.7899 1.2781 1.2781 1.2727 1.2727 1.1854
0.9178 0.9178 0.6553 0.6553 0.8109 0.8109 0.3826 0.3826 0.7334 0.7334
0.5456 0.5456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37198.23032205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33413861
PAW double counting = 34887.63350225 -34218.08333204
entropy T*S EENTRO = -0.03014053
eigenvalues EBANDS = -2573.58012733
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23663875 eV
energy without entropy = -444.20649822 energy(sigma->0) = -444.22659191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1149538E-03 (-0.9419920E-06)
number of electron 325.9999938 magnetization
augmentation part 9.1539056 magnetization
Broyden mixing:
rms(total) = 0.25904E-02 rms(broyden)= 0.25903E-02
rms(prec ) = 0.28817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
5.8221 2.8354 2.4130 1.7702 1.7702 1.2811 1.2811 1.3150 1.3150 1.0587
1.0587 0.9933 0.9933 0.6553 0.6553 0.8861 0.8223 0.8223 0.7672 0.3826
0.3826 0.5457 0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37198.23345555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33225525
PAW double counting = 34886.32959449 -34216.77828875
entropy T*S EENTRO = -0.03042945
eigenvalues EBANDS = -2573.57607205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23675371 eV
energy without entropy = -444.20632426 energy(sigma->0) = -444.22661056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2438412E-04 (-0.3641693E-06)
number of electron 325.9999938 magnetization
augmentation part 9.1528152 magnetization
Broyden mixing:
rms(total) = 0.78959E-03 rms(broyden)= 0.74593E-03
rms(prec ) = 0.79555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
6.3287 2.9745 2.1505 2.1505 1.5510 1.5510 1.3056 1.3056 1.2252 1.2252
1.3072 1.1481 1.1481 0.6554 0.6554 0.3826 0.3826 0.5457 0.5457 0.8412
0.8412 0.8415 0.8415 0.7196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37198.24990617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33260072
PAW double counting = 34886.23353901 -34216.68217343
entropy T*S EENTRO = -0.03001713
eigenvalues EBANDS = -2573.56046344
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23677809 eV
energy without entropy = -444.20676096 energy(sigma->0) = -444.22677238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.5070408E-04 (-0.6013851E-06)
number of electron 325.9999938 magnetization
augmentation part 9.1519739 magnetization
Broyden mixing:
rms(total) = 0.21306E-02 rms(broyden)= 0.21143E-02
rms(prec ) = 0.23331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
6.5864 3.1740 2.4173 2.4173 1.6539 1.6539 1.1705 1.1705 1.2487 1.2487
1.1360 1.1360 1.0914 0.9836 0.9836 0.6553 0.6553 0.3826 0.3826 0.5457
0.5457 0.8196 0.8196 0.7673 0.7673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37198.25591029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33138784
PAW double counting = 34884.55994802 -34215.00713222
entropy T*S EENTRO = -0.02970277
eigenvalues EBANDS = -2573.55506171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23682879 eV
energy without entropy = -444.20712602 energy(sigma->0) = -444.22692787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1115508E-04 (-0.2380323E-06)
number of electron 325.9999938 magnetization
augmentation part 9.1523990 magnetization
Broyden mixing:
rms(total) = 0.10732E-02 rms(broyden)= 0.10718E-02
rms(prec ) = 0.11821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
6.6511 3.3715 2.4485 2.4485 1.6477 1.6477 1.3825 1.3825 1.2531 1.2531
1.2106 1.2106 1.1535 1.0202 1.0202 0.6553 0.6553 0.3826 0.3826 0.5457
0.5457 0.8293 0.8293 0.7750 0.7750 0.6842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37198.25829868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33037496
PAW double counting = 34883.81156234 -34214.25805324
entropy T*S EENTRO = -0.02987480
eigenvalues EBANDS = -2573.55219288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23683995 eV
energy without entropy = -444.20696515 energy(sigma->0) = -444.22688168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1260064E-04 (-0.3047675E-06)
number of electron 325.9999938 magnetization
augmentation part 9.1528825 magnetization
Broyden mixing:
rms(total) = 0.33289E-03 rms(broyden)= 0.31401E-03
rms(prec ) = 0.33497E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
6.9672 3.1473 2.6293 2.6293 1.6748 1.6748 1.5511 1.3084 1.3084 1.1769
1.1769 1.1344 1.1344 1.0908 1.0908 0.6553 0.6553 0.3826 0.3826 0.5457
0.5457 0.9050 0.9050 0.8129 0.8129 0.7709 0.7709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37198.26283372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32962394
PAW double counting = 34883.18959220 -34213.63553055
entropy T*S EENTRO = -0.03003741
eigenvalues EBANDS = -2573.54730935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23685255 eV
energy without entropy = -444.20681514 energy(sigma->0) = -444.22684008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9428702E-05 (-0.9739758E-07)
number of electron 325.9999938 magnetization
augmentation part 9.1528825 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22485.83776814
-Hartree energ DENC = -37198.26570652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32955378
PAW double counting = 34882.69979945 -34213.14552957
entropy T*S EENTRO = -0.02997060
eigenvalues EBANDS = -2573.54465086
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23686198 eV
energy without entropy = -444.20689138 energy(sigma->0) = -444.22687178
--------------------------------------------------------------------------------------------------------
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 -89.6805 2 -89.7109 3 -89.6767 4 -89.6845 5 -89.8063
6 -89.8284 7 -89.5513 8 -90.0248 9 -89.5495 10 -90.0167
11 -90.4256 12 -89.6509 13 -89.6908 14 -89.6625 15 -89.7327
16 -89.7978 17 -89.7828 18 -89.6580 19 -90.0189 20 -89.6675
21 -90.0270 22 -89.6743 23 -89.7264 24 -89.6791 25 -89.6822
26 -89.9314 27 -89.8122 28 -89.5192 29 -90.0273 30 -89.5438
31 -90.0186 32 -89.6593 33 -89.6867 34 -89.6582 35 -89.7300
36 -89.7466 37 -89.9032 38 -89.6793 39 -90.0139 40 -89.6903
41 -90.0245 42 -90.3462 43 -76.5383 44 -76.6313 45 -76.8125
46 -76.8165 47 -76.5664 48 -76.3607 49 -76.8144 50 -76.8159
51 -76.3437 52 -76.5889 53 -76.8080 54 -76.8166 55 -76.6277
56 -76.4967 57 -76.8192 58 -76.8092 59 -39.8190 60 -40.1215
61 -40.1536 62 -39.7896 63 -40.2186 64 -40.1537 65 -40.1234
66 -40.1307 67 -39.7496 68 -40.1280 69 -40.1516 70 -39.7921
71 -40.1512 72 -40.1181 73 -37.9179 74 -68.0864 75 -80.6997
76 -80.4392 77 -80.4499 78 -80.9459 79 -79.4101 80 -78.9934
E-fermi : -0.6978 XC(G=0): -5.5522 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2061 2.00000
2 -25.0254 2.00000
3 -24.5034 2.00000
4 -24.4593 2.00000
5 -23.1279 2.00000
6 -21.5517 2.00000
7 -21.5083 2.00000
8 -21.4166 2.00000
9 -21.0211 2.00000
10 -21.0210 2.00000
11 -21.0177 2.00000
12 -21.0149 2.00000
13 -20.8320 2.00000
14 -20.8210 2.00000
15 -20.7203 2.00000
16 -20.6999 2.00000
17 -20.6210 2.00000
18 -20.5908 2.00000
19 -20.5822 2.00000
20 -20.5466 2.00000
21 -20.5209 2.00000
22 -20.2606 2.00000
23 -16.1194 2.00000
24 -12.1937 2.00000
25 -11.5154 2.00000
26 -11.1986 2.00000
27 -11.1180 2.00000
28 -10.7831 2.00000
29 -10.7769 2.00000
30 -10.5655 2.00000
31 -10.4731 2.00000
32 -10.2858 2.00000
33 -10.2500 2.00000
34 -10.1566 2.00000
35 -10.1402 2.00000
36 -10.0589 2.00000
37 -10.0440 2.00000
38 -9.9125 2.00000
39 -9.8876 2.00000
40 -9.8696 2.00000
41 -9.5708 2.00000
42 -9.5317 2.00000
43 -9.4716 2.00000
44 -9.4595 2.00000
45 -9.3302 2.00000
46 -9.2049 2.00000
47 -9.1338 2.00000
48 -8.9988 2.00000
49 -8.9125 2.00000
50 -8.7302 2.00000
51 -8.6834 2.00000
52 -8.5504 2.00000
53 -8.5082 2.00000
54 -8.3091 2.00000
55 -8.1907 2.00000
56 -8.0144 2.00000
57 -7.9460 2.00000
58 -7.8215 2.00000
59 -7.6512 2.00000
60 -7.6301 2.00000
61 -7.5207 2.00000
62 -7.4759 2.00000
63 -7.4199 2.00000
64 -7.4151 2.00000
65 -7.0092 2.00000
66 -6.9684 2.00000
67 -6.9251 2.00000
68 -6.9070 2.00000
69 -6.8342 2.00000
70 -6.7991 2.00000
71 -6.7415 2.00000
72 -6.7307 2.00000
73 -6.6538 2.00000
74 -6.6278 2.00000
75 -6.5792 2.00000
76 -6.4989 2.00000
77 -6.3719 2.00000
78 -6.2275 2.00000
79 -6.1566 2.00000
80 -6.0873 2.00000
81 -5.8950 2.00000
82 -5.7541 2.00000
83 -5.6794 2.00000
84 -5.6532 2.00000
85 -5.5842 2.00000
86 -5.5667 2.00000
87 -5.5430 2.00000
88 -5.5415 2.00000
89 -5.4932 2.00000
90 -5.4223 2.00000
91 -5.4051 2.00000
92 -5.2314 2.00000
93 -5.2189 2.00000
94 -5.0930 2.00000
95 -5.0235 2.00000
96 -4.9295 2.00000
97 -4.8612 2.00000
98 -4.8493 2.00000
99 -4.8373 2.00000
100 -4.8344 2.00000
101 -4.7372 2.00000
102 -4.6736 2.00000
103 -4.6270 2.00000
104 -4.5876 2.00000
105 -4.5503 2.00000
106 -4.5301 2.00000
107 -4.4853 2.00000
108 -4.4692 2.00000
109 -4.4391 2.00000
110 -4.4039 2.00000
111 -4.3901 2.00000
112 -4.3483 2.00000
113 -4.2876 2.00000
114 -4.2670 2.00000
115 -4.2493 2.00000
116 -4.2118 2.00000
117 -4.1065 2.00000
118 -4.0449 2.00000
119 -3.9662 2.00000
120 -3.9624 2.00000
121 -3.9242 2.00000
122 -3.9157 2.00000
123 -3.8342 2.00000
124 -3.6093 2.00000
125 -3.5805 2.00000
126 -3.5646 2.00000
127 -3.5552 2.00000
128 -3.5390 2.00000
129 -3.4514 2.00000
130 -3.3824 2.00000
131 -3.3684 2.00000
132 -3.3254 2.00000
133 -3.3166 2.00000
134 -3.2858 2.00000
135 -3.2504 2.00000
136 -3.0273 2.00000
137 -2.9870 2.00000
138 -2.4920 2.00000
139 -2.4666 2.00000
140 -2.4001 2.00000
141 -2.3465 2.00000
142 -2.2881 2.00000
143 -2.1664 2.00000
144 -2.1632 2.00000
145 -2.1530 2.00000
146 -2.1222 2.00000
147 -2.0805 2.00000
148 -2.0783 2.00000
149 -2.0511 2.00000
150 -2.0027 2.00000
151 -1.9731 2.00000
152 -1.9644 2.00000
153 -1.9062 2.00000
154 -1.7981 2.00000
155 -1.7794 2.00000
156 -1.7047 2.00000
157 -1.6339 2.00000
158 -1.5854 2.00000
159 -1.4837 2.00000
160 -1.2835 2.00028
161 -1.0296 2.04076
162 -0.8068 1.78760
163 -0.6438 0.56052
164 -0.4904 -0.05715
165 0.4738 -0.00000
166 0.7952 -0.00000
167 0.7995 -0.00000
168 0.8687 -0.00000
169 0.8705 -0.00000
170 0.8780 -0.00000
171 1.0506 -0.00000
172 1.0754 -0.00000
173 1.1107 -0.00000
174 1.1635 -0.00000
175 1.2196 -0.00000
176 1.3721 -0.00000
177 1.3874 -0.00000
178 1.5344 -0.00000
179 1.7211 -0.00000
180 1.7442 -0.00000
181 1.8639 -0.00000
182 1.8668 -0.00000
183 2.2281 -0.00000
184 2.2422 -0.00000
185 2.3088 -0.00000
186 2.3870 -0.00000
187 2.3944 -0.00000
188 2.4410 -0.00000
189 2.5629 -0.00000
190 2.6063 -0.00000
191 2.6284 -0.00000
192 2.6478 -0.00000
193 2.6768 -0.00000
194 2.7119 -0.00000
195 2.7189 -0.00000
196 2.9748 -0.00000
197 2.9799 -0.00000
198 3.0501 -0.00000
199 3.1491 -0.00000
200 3.3112 -0.00000
201 3.3392 -0.00000
202 3.3441 -0.00000
203 3.3612 -0.00000
204 3.3711 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2048 2.00000
2 -25.0255 2.00000
3 -24.5028 2.00000
4 -24.4588 2.00000
5 -23.1276 2.00000
6 -21.3948 2.00000
7 -21.3929 2.00000
8 -21.3616 2.00000
9 -21.3598 2.00000
10 -21.2587 2.00000
11 -21.2256 2.00000
12 -20.7191 2.00000
13 -20.7023 2.00000
14 -20.7011 2.00000
15 -20.6766 2.00000
16 -20.6622 2.00000
17 -20.6609 2.00000
18 -20.6601 2.00000
19 -20.5762 2.00000
20 -20.5481 2.00000
21 -20.4357 2.00000
22 -20.4038 2.00000
23 -16.1188 2.00000
24 -11.6657 2.00000
25 -11.6603 2.00000
26 -11.0512 2.00000
27 -11.0237 2.00000
28 -10.8254 2.00000
29 -10.7747 2.00000
30 -10.6623 2.00000
31 -10.6502 2.00000
32 -10.5937 2.00000
33 -10.4665 2.00000
34 -10.4055 2.00000
35 -10.3470 2.00000
36 -10.1987 2.00000
37 -10.1376 2.00000
38 -10.1197 2.00000
39 -10.0774 2.00000
40 -9.6220 2.00000
41 -9.5895 2.00000
42 -9.5139 2.00000
43 -9.4435 2.00000
44 -9.3958 2.00000
45 -9.3153 2.00000
46 -9.2343 2.00000
47 -9.2302 2.00000
48 -9.1836 2.00000
49 -9.1418 2.00000
50 -8.5716 2.00000
51 -8.5197 2.00000
52 -8.4898 2.00000
53 -8.2915 2.00000
54 -8.2872 2.00000
55 -8.2046 2.00000
56 -8.1203 2.00000
57 -7.9143 2.00000
58 -7.8601 2.00000
59 -7.6404 2.00000
60 -7.3829 2.00000
61 -7.3734 2.00000
62 -7.3249 2.00000
63 -7.3080 2.00000
64 -7.2100 2.00000
65 -7.1907 2.00000
66 -7.0386 2.00000
67 -6.9026 2.00000
68 -6.8266 2.00000
69 -6.7485 2.00000
70 -6.6956 2.00000
71 -6.5588 2.00000
72 -6.4758 2.00000
73 -6.4672 2.00000
74 -6.3543 2.00000
75 -6.2111 2.00000
76 -5.9646 2.00000
77 -5.8795 2.00000
78 -5.8430 2.00000
79 -5.7914 2.00000
80 -5.7499 2.00000
81 -5.7363 2.00000
82 -5.6886 2.00000
83 -5.6544 2.00000
84 -5.5834 2.00000
85 -5.5609 2.00000
86 -5.5275 2.00000
87 -5.4658 2.00000
88 -5.3912 2.00000
89 -5.2979 2.00000
90 -5.2811 2.00000
91 -5.2431 2.00000
92 -5.2162 2.00000
93 -5.1909 2.00000
94 -5.1673 2.00000
95 -5.1079 2.00000
96 -5.0358 2.00000
97 -5.0002 2.00000
98 -4.8611 2.00000
99 -4.8601 2.00000
100 -4.8329 2.00000
101 -4.8079 2.00000
102 -4.7948 2.00000
103 -4.7573 2.00000
104 -4.7357 2.00000
105 -4.7046 2.00000
106 -4.6869 2.00000
107 -4.5476 2.00000
108 -4.5295 2.00000
109 -4.5005 2.00000
110 -4.4208 2.00000
111 -4.4137 2.00000
112 -4.3623 2.00000
113 -4.3340 2.00000
114 -4.3173 2.00000
115 -4.2289 2.00000
116 -4.1827 2.00000
117 -4.1457 2.00000
118 -4.1229 2.00000
119 -4.0609 2.00000
120 -4.0282 2.00000
121 -3.9218 2.00000
122 -3.8939 2.00000
123 -3.8090 2.00000
124 -3.7861 2.00000
125 -3.7404 2.00000
126 -3.6863 2.00000
127 -3.6677 2.00000
128 -3.6516 2.00000
129 -3.5681 2.00000
130 -3.5227 2.00000
131 -3.4811 2.00000
132 -3.3743 2.00000
133 -3.2784 2.00000
134 -3.2372 2.00000
135 -3.1859 2.00000
136 -3.1695 2.00000
137 -3.0914 2.00000
138 -3.0878 2.00000
139 -2.9352 2.00000
140 -2.9165 2.00000
141 -2.9076 2.00000
142 -2.8605 2.00000
143 -2.7402 2.00000
144 -2.7055 2.00000
145 -2.5299 2.00000
146 -2.4596 2.00000
147 -2.3441 2.00000
148 -2.1688 2.00000
149 -2.1644 2.00000
150 -2.0534 2.00000
151 -2.0510 2.00000
152 -2.0030 2.00000
153 -1.9971 2.00000
154 -1.9700 2.00000
155 -1.8768 2.00000
156 -1.8740 2.00000
157 -1.7743 2.00000
158 -1.7614 2.00000
159 -1.7342 2.00000
160 -1.6816 2.00000
161 -1.6442 2.00000
162 -1.5443 2.00000
163 -1.5153 2.00000
164 -0.6431 0.55572
165 0.5393 -0.00000
166 0.5495 -0.00000
167 1.0128 -0.00000
168 1.0147 -0.00000
169 1.7117 -0.00000
170 1.7334 -0.00000
171 1.7773 -0.00000
172 1.7815 -0.00000
173 1.7983 -0.00000
174 1.8174 -0.00000
175 1.9518 -0.00000
176 1.9623 -0.00000
177 2.1542 -0.00000
178 2.1627 -0.00000
179 2.3638 -0.00000
180 2.3675 -0.00000
181 2.4182 -0.00000
182 2.4319 -0.00000
183 2.5306 -0.00000
184 2.5379 -0.00000
185 2.5476 -0.00000
186 2.5579 -0.00000
187 2.5752 -0.00000
188 2.5862 -0.00000
189 2.7652 -0.00000
190 2.7725 -0.00000
191 2.8026 -0.00000
192 2.8132 -0.00000
193 2.9684 -0.00000
194 3.0030 -0.00000
195 3.4994 -0.00000
196 3.5075 -0.00000
197 3.5827 -0.00000
198 3.5914 -0.00000
199 3.6606 -0.00000
200 3.6652 -0.00000
201 3.6846 -0.00000
202 3.6884 -0.00000
203 3.7807 -0.00000
204 3.7991 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2054 2.00000
2 -25.0248 2.00000
3 -24.5031 2.00000
4 -24.4590 2.00000
5 -23.1276 2.00000
6 -21.5352 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 144.55666 144.55666 144.55666
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Hartree 32875.53584-27619.49231 31942.42197 113.01819 -128.09489 -68.69073
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Total -4.3465372 -17.4117195 -20.0043101 0.2033640 -1.2769112 -1.2151098
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VOLUME and BASIS-vectors are now :
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0.259E+02 0.618E+03 -.506E+02 -.496E+02 -.638E+03 0.566E+02 0.237E+02 0.205E+02 -.601E+01 -.159E-04 -.244E-02 0.226E-03
0.419E+02 -.308E+03 0.432E+02 -.673E+02 0.307E+03 -.195E+02 0.255E+02 0.136E+01 -.237E+02 -.126E-03 0.446E-02 0.590E-03
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0.258E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.628E+01 -.261E-04 -.213E-02 0.351E-03
0.261E+02 0.622E+03 -.499E+02 -.499E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.655E+01 -.136E-04 -.247E-02 -.568E-03
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0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.649E+01 -.934E-05 -.278E-02 -.262E-05
0.260E+02 0.619E+03 -.507E+02 -.496E+02 -.640E+03 0.567E+02 0.236E+02 0.207E+02 -.605E+01 -.237E-04 -.247E-02 0.229E-03
0.395E+02 -.850E+02 0.310E+02 -.446E+02 0.859E+02 -.354E+02 0.506E+01 -.868E+00 0.448E+01 0.447E-04 0.505E-03 0.919E-05
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.817E+00 -.467E+01 -.313E-04 -.359E-03 0.362E-04
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0.425E+02 -.863E+02 -.286E+02 -.477E+02 0.874E+02 0.330E+02 0.519E+01 -.113E+01 -.440E+01 -.339E-04 0.522E-03 0.291E-04
0.501E+02 -.115E+03 -.683E+01 -.561E+02 0.120E+03 0.517E+01 0.606E+01 -.512E+01 0.170E+01 0.136E-04 0.632E-03 -.850E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.862E+00 -.471E+01 -.179E-04 -.438E-03 -.580E-04
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0.377E+02 -.826E+02 0.290E+02 -.428E+02 0.835E+02 -.333E+02 0.514E+01 -.920E+00 0.437E+01 0.707E-04 0.555E-03 0.399E-04
-.413E+02 0.109E+03 -.308E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.851E+00 -.467E+01 -.270E-04 -.363E-03 0.383E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.529E+01 0.855E+00 0.471E+01 -.289E-04 -.423E-03 -.490E-04
0.353E+02 -.850E+02 -.331E+02 -.404E+02 0.860E+02 0.375E+02 0.509E+01 -.963E+00 -.442E+01 0.543E-04 0.514E-03 -.924E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.848E+00 -.471E+01 -.318E-04 -.440E-03 -.690E-04
-.412E+02 0.109E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.829E+00 0.466E+01 -.417E-04 -.377E-03 0.876E-04
0.211E+02 -.135E+03 -.247E+02 -.213E+02 0.140E+03 0.249E+02 0.396E+00 -.578E+01 -.313E+00 0.562E-03 0.198E-02 -.731E-03
0.327E+02 -.478E+03 -.450E+02 -.345E+02 0.477E+03 0.470E+02 0.177E+01 0.120E+01 -.183E+01 0.975E-03 0.660E-02 -.153E-02
-.209E+03 -.757E+03 -.560E+02 0.250E+03 0.771E+03 0.477E+02 -.415E+02 -.141E+02 0.838E+01 -.154E-02 0.546E-02 -.164E-02
-.247E+02 -.753E+03 0.340E+03 0.333E+02 0.771E+03 -.383E+03 -.857E+01 -.185E+02 0.436E+02 0.165E-02 0.610E-02 0.316E-02
0.428E+02 -.788E+03 -.329E+03 -.517E+02 0.804E+03 0.373E+03 0.895E+01 -.162E+02 -.438E+02 -.119E-03 0.461E-02 -.206E-02
0.196E+03 -.743E+03 0.500E+02 -.235E+03 0.754E+03 -.439E+02 0.396E+02 -.114E+02 -.622E+01 0.986E-03 0.520E-02 0.539E-03
0.116E+03 -.840E+03 -.167E+03 -.120E+03 0.853E+03 0.173E+03 0.433E+01 -.128E+02 -.632E+01 0.727E-02 -.253E-02 -.956E-02
-.184E+03 -.725E+03 0.263E+03 0.191E+03 0.724E+03 -.272E+03 -.679E+01 0.158E+01 0.935E+01 -.588E-02 0.533E-02 0.897E-02
-----------------------------------------------------------------------------------------------
-.671E+02 0.696E+01 0.121E+02 -.114E-12 -.375E-11 0.000E+00 0.671E+02 -.701E+01 -.121E+02 0.429E-02 0.646E-01 -.375E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50180 7.78253 0.68361 -0.004471 -0.004623 0.019902
6.50398 9.75706 4.82136 0.001631 -0.007447 0.007149
0.75437 7.77848 2.09363 -0.004137 -0.001629 -0.012705
0.75470 9.70860 3.44784 -0.004274 -0.018945 -0.000403
6.55955 13.69957 4.73456 -0.022462 -0.042529 -0.049368
0.79360 13.61211 3.33346 0.010053 0.012588 0.034767
6.51754 11.62216 0.70039 -0.009705 -0.006483 0.011754
6.47728 5.80883 4.79167 0.000786 -0.000616 -0.000089
0.76296 11.61004 2.09240 0.021726 0.015652 0.013053
0.72919 5.79033 3.40328 -0.001603 0.003772 -0.000872
2.53926 16.64792 5.72813 -0.013869 -0.133937 -0.006506
6.50597 7.79411 6.11910 -0.004124 -0.006506 -0.000497
6.50980 9.72267 10.17689 -0.005919 -0.026205 0.004439
0.75910 7.80971 7.51917 -0.005029 -0.015167 -0.013739
0.76195 9.78935 8.80324 0.004686 -0.008027 0.005597
6.52263 13.62057 10.28713 -0.007943 -0.003451 -0.017860
0.78351 13.71504 8.93985 -0.010457 -0.068596 0.032996
6.51339 11.74983 6.10016 0.004698 0.000424 0.012079
6.47695 5.78873 10.21500 -0.001183 0.015864 0.008399
0.75903 11.78474 7.51580 0.002800 0.008078 0.014717
0.73055 5.81264 8.82977 -0.002985 -0.005386 0.008227
2.66949 7.77708 0.68340 0.005109 0.001847 0.018651
2.67397 9.75950 4.81542 0.001748 0.004425 0.003975
4.58511 7.78265 2.09426 0.005947 -0.001933 -0.015713
4.59202 9.71656 3.44512 0.013077 -0.019785 -0.000133
2.71275 13.68054 4.71192 0.014326 -0.162188 -0.117397
4.64503 13.63527 3.34878 -0.020417 -0.001335 0.028602
2.68811 11.59854 0.72900 0.009585 0.026150 -0.031967
2.64536 5.80828 4.79010 0.000984 -0.005549 -0.001503
4.61312 11.62574 2.09822 -0.019147 0.022918 0.048267
4.56125 5.79218 3.40339 0.004904 0.013082 -0.004155
2.67176 7.79540 6.11481 0.004379 -0.003354 0.005846
2.67592 9.71678 10.18023 0.011260 -0.010726 0.012710
4.58750 7.79821 7.51471 0.006257 -0.001530 -0.001320
4.59222 9.77003 8.80560 -0.001846 -0.002466 0.001800
2.69000 13.58873 10.32093 -0.012993 0.015415 -0.028497
4.58891 13.66859 8.93127 -0.013072 -0.146984 0.101386
2.67420 11.74704 6.10463 0.005704 0.021800 0.001507
2.64505 5.78634 10.21614 0.002811 0.002355 0.005633
4.59438 11.75370 7.50714 0.004070 0.022729 0.004416
4.56039 5.80657 8.82968 0.003746 -0.003764 0.003037
4.57489 16.68626 8.05468 -0.161765 -0.046948 -0.017010
2.71473 15.02180 5.65848 0.036321 0.101021 0.061935
0.84878 14.93644 2.29608 0.002352 -0.005768 0.019639
2.56126 4.50912 5.86445 -0.000137 -0.002773 0.004249
0.64354 4.48057 2.34157 0.002101 -0.000292 0.000673
2.78251 14.91207 0.51772 0.015720 -0.012983 -0.013830
0.95710 15.16449 8.17235 -0.150885 0.177228 -0.076603
2.56021 4.48007 0.44465 0.000449 -0.005596 -0.000528
0.64596 4.52339 7.74378 -0.000460 -0.000813 -0.002258
6.54304 15.02703 5.71780 0.026242 0.103276 -0.004907
4.70854 14.94626 2.29884 0.009690 0.001310 0.009912
6.39180 4.51016 5.86659 0.002510 -0.001448 0.001513
4.47723 4.48281 2.34094 0.002058 0.006490 0.001681
6.60396 14.94474 0.48625 -0.002515 -0.001664 -0.009675
4.54795 15.05401 8.05657 0.005078 0.016321 -0.086208
6.39214 4.48202 0.44336 0.003564 0.006260 -0.003606
4.47701 4.51542 7.74590 0.001297 -0.003200 0.000473
0.08489 15.02939 1.63993 -0.008310 0.002774 0.006757
7.15213 4.42626 6.51878 0.002037 0.002710 0.000196
1.40147 4.39035 1.68915 0.003025 0.005261 0.002666
2.00994 15.04075 1.15395 -0.004588 -0.017918 0.007145
0.20293 15.75971 7.97745 0.072106 -0.125211 0.049269
7.14996 4.39263 1.09624 0.000664 0.006045 -0.003087
1.40723 4.43324 7.09339 0.002786 0.007901 0.001704
7.18768 15.76292 5.61397 -0.080136 -0.086465 0.002672
3.93259 15.04629 1.65720 0.000496 -0.006188 0.012221
3.32156 4.42066 6.51574 0.002050 0.009104 0.000209
5.23494 4.39437 1.68776 -0.001174 0.003804 0.004187
5.83589 15.05154 1.13558 0.002894 0.006636 0.011238
3.31834 4.39257 1.09740 -0.000332 0.003397 -0.003337
5.23789 4.42971 7.09433 0.001639 0.002048 0.001983
3.36061 18.37635 7.04340 0.098490 -0.424357 -0.108427
3.43304 17.30778 6.98492 -0.045990 0.108198 0.123632
6.11030 17.09012 7.78044 -0.051554 0.019297 -0.009845
2.81115 17.21251 4.25906 0.072658 0.009948 0.105639
4.29368 17.20473 9.53982 0.061005 0.046184 0.034381
0.95002 16.91443 5.91986 -0.023232 0.073563 -0.066476
3.49732 19.91606 6.90673 0.182034 0.120375 -0.264845
4.45229 19.36472 5.56847 -0.052842 0.424535 0.100481
-----------------------------------------------------------------------------------
total drift: 0.024468 0.019543 -0.023491
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2368619782 eV
energy without entropy= -444.2068913826 energy(sigma->0) = -444.22687178
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.704
2 0.723 0.926 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.925 0.165 1.795
6 0.710 0.925 0.151 1.786
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.726
10 0.706 0.916 0.148 1.771
11 0.628 0.950 0.479 2.057
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 0.922 0.060 1.706
16 0.710 0.927 0.151 1.789
17 0.705 0.925 0.166 1.797
18 0.726 0.920 0.056 1.701
19 0.706 0.916 0.148 1.770
20 0.727 0.915 0.055 1.696
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.923 0.056 1.704
25 0.723 0.931 0.062 1.717
26 0.704 0.919 0.170 1.793
27 0.711 0.921 0.151 1.783
28 0.725 0.942 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.722
31 0.706 0.916 0.148 1.770
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 0.060 1.708
36 0.710 0.929 0.152 1.791
37 0.703 0.921 0.172 1.797
38 0.725 0.920 0.055 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.955 0.485 2.068
43 1.236 2.976 0.005 4.217
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.942 0.010 4.197
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 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.934 0.009 4.191
56 1.235 2.980 0.005 4.221
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.136 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 0.146 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.004 0.000 0.140
74 0.961 2.258 0.008 3.227
75 1.472 3.752 0.005 5.230
76 1.475 3.749 0.006 5.229
77 1.474 3.751 0.006 5.231
78 1.471 3.757 0.005 5.233
79 1.500 3.568 0.003 5.071
80 1.503 3.549 0.002 5.054
--------------------------------------------------
tot 61.82 110.38 5.01 177.21
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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): 803.436
User time (sec): 801.520
System time (sec): 1.916
Elapsed time (sec): 803.540
Maximum memory used (kb): 1591304.
Average memory used (kb): N/A
Minor page faults: 188998
Major page faults: 0
Voluntary context switches: 9788