iterations/neb0_image01_iter65_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 22:44:18
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 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 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 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 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 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.606 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.658 0.741- 77 1.60 75 1.62 56 1.62 74 1.69
43 0.362 0.593 0.518- 11 1.63 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.111 0.596 0.743- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.62 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.014 0.621 0.741- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.457 0.725 0.641- 74 1.04
74 0.468 0.684 0.635- 73 1.04 11 1.69 42 1.69
75 0.807 0.672 0.721- 42 1.62
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.139 0.670 0.536- 11 1.62
79 0.425 0.794 0.665- 80 1.62
80 0.580 0.796 0.563- 79 1.62
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)
0.847957050 0.306730440 0.063429710
0.848005700 0.385088210 0.444789590
0.097775230 0.306748110 0.193304400
0.097865810 0.383014960 0.318122280
0.853479270 0.540647510 0.435052870
0.102958500 0.537088100 0.308672560
0.849898110 0.458166260 0.064736660
0.844385600 0.228883080 0.441992900
0.099018950 0.458186680 0.193106940
0.094408940 0.228225020 0.314249950
0.344887930 0.657012660 0.521155640
0.847911300 0.307359470 0.564259530
0.849178140 0.383153920 0.939044340
0.098071650 0.307481870 0.693142620
0.098967050 0.385362590 0.812094930
0.850130540 0.536908460 0.948953700
0.098851380 0.540647360 0.822721960
0.849673580 0.463866400 0.563146990
0.844342770 0.228139510 0.942676280
0.098648840 0.464083240 0.693291240
0.094371820 0.228904750 0.814933040
0.347734440 0.306638870 0.063514790
0.348311910 0.384907930 0.444380880
0.597844320 0.306647070 0.193120480
0.598442720 0.382946940 0.317704750
0.355264190 0.538838050 0.432834580
0.605520640 0.536879250 0.307207620
0.348701820 0.457833490 0.065811640
0.344534370 0.228828330 0.441940740
0.600151260 0.457993520 0.192050730
0.594466190 0.228146830 0.314083800
0.348051430 0.307287770 0.564171640
0.348476360 0.383046370 0.939309540
0.597966860 0.307405100 0.693268430
0.598804130 0.385146790 0.812716280
0.347722900 0.536490680 0.950320610
0.597296590 0.538643730 0.824950320
0.349022400 0.463289270 0.563880250
0.344214020 0.228082190 0.942786520
0.599527140 0.463459710 0.692769950
0.594273460 0.228877170 0.815053890
0.603255460 0.657754580 0.741427620
0.362174170 0.593064290 0.517986160
0.111244470 0.589564460 0.213089160
0.333643860 0.177686190 0.541559650
0.083423000 0.176577310 0.216010500
0.360988960 0.588617530 0.046246640
0.111279890 0.596375280 0.742676900
0.333382300 0.176448500 0.041052190
0.083620160 0.177880830 0.714949100
0.842977500 0.595680080 0.517656590
0.613653470 0.588945320 0.210840750
0.833542910 0.177777630 0.541722060
0.583542390 0.176457410 0.215954260
0.861840160 0.589373480 0.044289200
0.591849830 0.593711490 0.743049920
0.833582610 0.176529950 0.041015140
0.583562080 0.177876650 0.715027120
0.011544280 0.593116370 0.152748390
0.932845290 0.174504200 0.601878290
0.182405320 0.173110030 0.155814840
0.261359300 0.593228490 0.106198440
0.014278260 0.621407790 0.740847140
0.932503680 0.173168210 0.101308940
0.182955630 0.174537370 0.654856270
0.939603960 0.620986900 0.517633420
0.512422120 0.592938690 0.151803860
0.432876250 0.174395180 0.601749560
0.682481340 0.173044870 0.155710200
0.761809920 0.593316170 0.104587880
0.432378200 0.173041370 0.101260370
0.682911230 0.174591590 0.654915240
0.457167970 0.724712400 0.640530130
0.467631810 0.683744970 0.634540440
0.806653550 0.672070240 0.720986220
0.391367160 0.680286320 0.388320480
0.562120660 0.680882820 0.875379000
0.139424520 0.670256580 0.535976710
0.425011850 0.793569120 0.665045220
0.579611880 0.796116010 0.562851690
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)
0.84795705 0.30673044 0.06342971
0.84800570 0.38508821 0.44478959
0.09777523 0.30674811 0.19330440
0.09786581 0.38301496 0.31812228
0.85347927 0.54064751 0.43505287
0.10295850 0.53708810 0.30867256
0.84989811 0.45816626 0.06473666
0.84438560 0.22888308 0.44199290
0.09901895 0.45818668 0.19310694
0.09440894 0.22822502 0.31424995
0.34488793 0.65701266 0.52115564
0.84791130 0.30735947 0.56425953
0.84917814 0.38315392 0.93904434
0.09807165 0.30748187 0.69314262
0.09896705 0.38536259 0.81209493
0.85013054 0.53690846 0.94895370
0.09885138 0.54064736 0.82272196
0.84967358 0.46386640 0.56314699
0.84434277 0.22813951 0.94267628
0.09864884 0.46408324 0.69329124
0.09437182 0.22890475 0.81493304
0.34773444 0.30663887 0.06351479
0.34831191 0.38490793 0.44438088
0.59784432 0.30664707 0.19312048
0.59844272 0.38294694 0.31770475
0.35526419 0.53883805 0.43283458
0.60552064 0.53687925 0.30720762
0.34870182 0.45783349 0.06581164
0.34453437 0.22882833 0.44194074
0.60015126 0.45799352 0.19205073
0.59446619 0.22814683 0.31408380
0.34805143 0.30728777 0.56417164
0.34847636 0.38304637 0.93930954
0.59796686 0.30740510 0.69326843
0.59880413 0.38514679 0.81271628
0.34772290 0.53649068 0.95032061
0.59729659 0.53864373 0.82495032
0.34902240 0.46328927 0.56388025
0.34421402 0.22808219 0.94278652
0.59952714 0.46345971 0.69276995
0.59427346 0.22887717 0.81505389
0.60325546 0.65775458 0.74142762
0.36217417 0.59306429 0.51798616
0.11124447 0.58956446 0.21308916
0.33364386 0.17768619 0.54155965
0.08342300 0.17657731 0.21601050
0.36098896 0.58861753 0.04624664
0.11127989 0.59637528 0.74267690
0.33338230 0.17644850 0.04105219
0.08362016 0.17788083 0.71494910
0.84297750 0.59568008 0.51765659
0.61365347 0.58894532 0.21084075
0.83354291 0.17777763 0.54172206
0.58354239 0.17645741 0.21595426
0.86184016 0.58937348 0.04428920
0.59184983 0.59371149 0.74304992
0.83358261 0.17652995 0.04101514
0.58356208 0.17787665 0.71502712
0.01154428 0.59311637 0.15274839
0.93284529 0.17450420 0.60187829
0.18240532 0.17311003 0.15581484
0.26135930 0.59322849 0.10619844
0.01427826 0.62140779 0.74084714
0.93250368 0.17316821 0.10130894
0.18295563 0.17453737 0.65485627
0.93960396 0.62098690 0.51763342
0.51242212 0.59293869 0.15180386
0.43287625 0.17439518 0.60174956
0.68248134 0.17304487 0.15571020
0.76180992 0.59331617 0.10458788
0.43237820 0.17304137 0.10126037
0.68291123 0.17459159 0.65491524
0.45716797 0.72471240 0.64053013
0.46763181 0.68374497 0.63454044
0.80665355 0.67207024 0.72098622
0.39136716 0.68028632 0.38832048
0.56212066 0.68088282 0.87537900
0.13942452 0.67025658 0.53597671
0.42501185 0.79356912 0.66504522
0.57961188 0.79611601 0.56285169
position of ions in cartesian coordinates (Angst):
6.49797967 7.76831647 0.68740426
6.49835248 9.75282102 4.82030043
0.74926137 7.76876398 2.09489004
0.74995549 9.70031348 3.44757386
6.54029699 13.69254697 4.71478107
0.78898128 13.60240064 3.34516479
6.51285421 11.60361033 0.70156802
6.47061129 5.79673866 4.78999198
0.75879212 11.60412750 2.09275012
0.72346515 5.78007250 3.40560841
2.64291070 16.63963403 5.64789917
6.49762908 7.78424741 6.11502723
6.50733700 9.70383281 10.17666766
0.75153286 7.78734734 7.51176679
0.75839440 9.75977003 8.80088390
6.51463534 13.59785104 10.28405797
0.75750801 13.69254317 8.91605179
6.51113361 11.74797322 6.10297035
6.47028308 5.77790686 10.21602794
0.75595593 11.75346495 7.51337742
0.72318069 5.79728748 8.83164124
2.66472379 7.76599735 0.68832629
2.66914900 9.74825522 4.81587114
4.58134081 7.76620502 2.09289685
4.58592641 9.69859079 3.44304898
2.72242501 13.64672022 4.69074088
4.64016522 13.59711126 3.32928885
2.67213692 11.59518253 0.71321785
2.64020133 5.79535205 4.78942670
4.59901912 11.59923549 2.08130369
4.55545386 5.77809225 3.40380780
2.66715291 7.78243152 6.11407475
2.67040919 9.70110898 10.17954171
4.58227984 7.78540304 7.51313023
4.58869593 9.75430463 8.80761763
2.66463535 13.58727026 10.29887153
4.57714350 13.64179883 8.94020110
2.67459355 11.73335671 6.11091688
2.63774646 5.77645516 10.21722264
4.59423643 11.73767331 7.50772807
4.55397695 5.79658898 8.83295092
4.62280692 16.65842404 8.03504389
2.77537688 15.02006482 5.61355069
0.85247750 14.93142743 2.30930263
2.55674626 4.50011599 5.86902273
0.63927879 4.47203227 2.34096195
2.76629450 14.90744529 0.50118686
0.85274893 15.10391962 8.04858266
2.55474190 4.46877000 0.44489326
0.64078965 4.50504548 7.74808928
6.45982088 15.08631284 5.60997906
4.70248791 14.91574696 2.28493603
6.38752267 4.50243181 5.87078281
4.47174369 4.46899566 2.34035246
6.60436733 14.92659063 0.47997358
4.53540443 15.03645594 8.05262518
6.38782690 4.47083282 0.44449174
4.47189458 4.50493961 7.74893481
0.08846497 15.02138381 1.65537402
7.14848674 4.41952827 6.52271152
1.39779021 4.38421924 1.68860593
2.00282245 15.02422338 1.15090011
0.10941573 15.73789797 8.02875308
7.14586895 4.38569272 1.09791132
1.40200729 4.42036834 7.09684766
7.20027911 15.72723843 5.60972796
3.92674195 15.01688385 1.64513790
3.31717399 4.41676721 6.52131644
5.22992276 4.38256899 1.68747192
5.83782560 15.02644398 1.13344605
3.31335738 4.38248034 1.09738496
5.23321705 4.42174153 7.09748673
3.50332387 18.35421118 6.94159156
3.58350932 17.31666186 6.87667973
6.18146682 17.02098531 7.81351512
2.99908568 17.22906740 4.20833001
4.30758683 17.24417448 9.48670982
1.06842404 16.97505220 5.80851896
3.25690831 20.09809025 7.20726796
4.44162380 20.16259329 6.09977011
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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 2355
Maximum index for augmentation-charges 4216 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088285E+04 (-0.1160632E+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 = 21731.34115979
-Hartree energ DENC = -35915.16456745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69169347
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00353504
eigenvalues EBANDS = -537.67426566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.28490808 eV
energy without entropy = 2088.28137304 energy(sigma->0) = 2088.28372974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229548E+04 (-0.2142097E+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 = 21731.34115979
-Hartree energ DENC = -35915.16456745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69169347
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00659498
eigenvalues EBANDS = -2767.22563753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26340386 eV
energy without entropy = -141.26999883 energy(sigma->0) = -141.26560218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3204850E+03 (-0.3168578E+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 = 21731.34115979
-Hartree energ DENC = -35915.16456745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69169347
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00291903
eigenvalues EBANDS = -3087.70113097
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.74841130 eV
energy without entropy = -461.74549227 energy(sigma->0) = -461.74743829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1353683E+02 (-0.1331146E+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 = 21731.34115979
-Hartree energ DENC = -35915.16456745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69169347
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00334926
eigenvalues EBANDS = -3101.23753137
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.28524193 eV
energy without entropy = -475.28189267 energy(sigma->0) = -475.28412551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5397707E+00 (-0.5393874E+00)
number of electron 325.9999858 magnetization
augmentation part 12.3769593 magnetization
Broyden mixing:
rms(total) = 0.43513E+01 rms(broyden)= 0.43482E+01
rms(prec ) = 0.45608E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -35915.16456745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69169347
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00525457
eigenvalues EBANDS = -3101.77539678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.82501265 eV
energy without entropy = -475.81975808 energy(sigma->0) = -475.82326113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1692557E+02 (-0.2416966E+02)
number of electron 325.9999852 magnetization
augmentation part 7.8897390 magnetization
Broyden mixing:
rms(total) = 0.41119E+01 rms(broyden)= 0.41099E+01
rms(prec ) = 0.45044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5401
0.5401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36298.84382048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.17294101
PAW double counting = 19958.42120456 -19290.11807111
entropy T*S EENTRO = 0.05177854
eigenvalues EBANDS = -2721.80650878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.89944227 eV
energy without entropy = -458.95122081 energy(sigma->0) = -458.91670178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.9011758E+01 (-0.4160556E+01)
number of electron 325.9999892 magnetization
augmentation part 9.4011380 magnetization
Broyden mixing:
rms(total) = 0.19806E+01 rms(broyden)= 0.19782E+01
rms(prec ) = 0.20775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7730
1.1537 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36340.44715664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.54320835
PAW double counting = 23605.94465313 -22935.57008805
entropy T*S EENTRO = -0.02951279
eigenvalues EBANDS = -2671.55182216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.88768417 eV
energy without entropy = -449.85817138 energy(sigma->0) = -449.87784657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.4459088E+01 (-0.8311855E+00)
number of electron 325.9999890 magnetization
augmentation part 9.5150632 magnetization
Broyden mixing:
rms(total) = 0.11353E+01 rms(broyden)= 0.11351E+01
rms(prec ) = 0.12352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1223
0.4301 0.9326 2.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36383.20001881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.07186055
PAW double counting = 29041.50313864 -28371.86562462
entropy T*S EENTRO = -0.01189656
eigenvalues EBANDS = -2628.14908898
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42859577 eV
energy without entropy = -445.41669921 energy(sigma->0) = -445.42463025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) :-0.1173645E+01 (-0.2545233E+01)
number of electron 325.9999876 magnetization
augmentation part 8.8914529 magnetization
Broyden mixing:
rms(total) = 0.99892E+00 rms(broyden)= 0.99113E+00
rms(prec ) = 0.10386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9174
2.0073 0.9618 0.4027 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36419.00812693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54256499
PAW double counting = 34740.75988040 -34072.21712919
entropy T*S EENTRO = 0.02681606
eigenvalues EBANDS = -2598.92927969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.60224037 eV
energy without entropy = -446.62905643 energy(sigma->0) = -446.61117905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5256184E+00 (-0.1493572E+00)
number of electron 325.9999876 magnetization
augmentation part 8.8542665 magnetization
Broyden mixing:
rms(total) = 0.90167E+00 rms(broyden)= 0.90141E+00
rms(prec ) = 0.94924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9683
1.7732 0.9741 0.4389 0.8276 0.8276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36419.14631953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67161687
PAW double counting = 34868.99666643 -34200.25847238
entropy T*S EENTRO = 0.02933597
eigenvalues EBANDS = -2598.59248335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07662200 eV
energy without entropy = -446.10595796 energy(sigma->0) = -446.08640065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1154687E+01 (-0.1780023E+00)
number of electron 325.9999878 magnetization
augmentation part 8.9643306 magnetization
Broyden mixing:
rms(total) = 0.58144E+00 rms(broyden)= 0.58113E+00
rms(prec ) = 0.61935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
1.6764 1.6764 1.2817 0.8909 0.4475 0.5293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36413.26242967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.80695540
PAW double counting = 33995.88142815 -33326.41318151
entropy T*S EENTRO = 0.00327575
eigenvalues EBANDS = -2603.16101669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.92193457 eV
energy without entropy = -444.92521032 energy(sigma->0) = -444.92302649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1557453E+00 (-0.5843108E+00)
number of electron 325.9999892 magnetization
augmentation part 9.6817947 magnetization
Broyden mixing:
rms(total) = 0.12078E+01 rms(broyden)= 0.11977E+01
rms(prec ) = 0.13221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9940
2.3463 1.0873 1.0873 0.8303 0.8303 0.4239 0.3525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36422.39064218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77915935
PAW double counting = 33848.83155347 -33178.89903680
entropy T*S EENTRO = -0.02034723
eigenvalues EBANDS = -2594.28990989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76618929 eV
energy without entropy = -444.74584206 energy(sigma->0) = -444.75940688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2235527E+00 (-0.1030014E+01)
number of electron 325.9999880 magnetization
augmentation part 9.0108585 magnetization
Broyden mixing:
rms(total) = 0.38280E+00 rms(broyden)= 0.36064E+00
rms(prec ) = 0.39968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9212
2.3765 1.1413 1.1413 0.7442 0.7442 0.4561 0.5188 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36423.76913809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97072167
PAW double counting = 34700.91531313 -34031.28930733
entropy T*S EENTRO = 0.00408634
eigenvalues EBANDS = -2593.59734626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54263655 eV
energy without entropy = -444.54672288 energy(sigma->0) = -444.54399866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1106735E-01 (-0.1172489E-01)
number of electron 325.9999880 magnetization
augmentation part 8.9899863 magnetization
Broyden mixing:
rms(total) = 0.34801E+00 rms(broyden)= 0.34700E+00
rms(prec ) = 0.38768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9404
2.3448 1.1590 1.1590 0.8362 0.8362 0.6860 0.6860 0.4208 0.3359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36426.47707388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92349493
PAW double counting = 34705.48507369 -34035.84802822
entropy T*S EENTRO = 0.02099953
eigenvalues EBANDS = -2590.85906925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53156919 eV
energy without entropy = -444.55256872 energy(sigma->0) = -444.53856904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1354892E+00 (-0.2365664E-02)
number of electron 325.9999882 magnetization
augmentation part 9.0945717 magnetization
Broyden mixing:
rms(total) = 0.12902E+00 rms(broyden)= 0.12788E+00
rms(prec ) = 0.14360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0217
2.3766 1.5782 1.5782 0.9325 0.9325 0.7293 0.7293 0.6075 0.4270 0.3262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36430.79853613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92377946
PAW double counting = 34694.12934275 -34024.45124062
entropy T*S EENTRO = -0.02845830
eigenvalues EBANDS = -2586.39400113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39607997 eV
energy without entropy = -444.36762166 energy(sigma->0) = -444.38659386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.8404225E-02 (-0.1407418E-02)
number of electron 325.9999882 magnetization
augmentation part 9.1238755 magnetization
Broyden mixing:
rms(total) = 0.77308E-01 rms(broyden)= 0.76739E-01
rms(prec ) = 0.84958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
2.5839 1.7831 1.7831 1.0012 1.0012 0.7278 0.7278 0.7433 0.7433 0.4262
0.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36435.33207354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02753073
PAW double counting = 34774.16668117 -34104.51848161
entropy T*S EENTRO = -0.02803317
eigenvalues EBANDS = -2581.94314176
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40448419 eV
energy without entropy = -444.37645102 energy(sigma->0) = -444.39513980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1252909E-01 (-0.9505354E-02)
number of electron 325.9999883 magnetization
augmentation part 9.1735532 magnetization
Broyden mixing:
rms(total) = 0.70176E-01 rms(broyden)= 0.68385E-01
rms(prec ) = 0.75267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1076
2.5288 2.1490 1.5697 1.5697 0.9612 0.9612 0.7726 0.7726 0.6262 0.6262
0.4261 0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36442.30013039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20228334
PAW double counting = 34880.39925447 -34210.78371366
entropy T*S EENTRO = -0.01970987
eigenvalues EBANDS = -2575.13803118
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41701329 eV
energy without entropy = -444.39730342 energy(sigma->0) = -444.41044333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4470322E-02 (-0.4226535E-03)
number of electron 325.9999883 magnetization
augmentation part 9.1610804 magnetization
Broyden mixing:
rms(total) = 0.38539E-01 rms(broyden)= 0.38536E-01
rms(prec ) = 0.42720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0715
2.6331 1.9339 1.5619 1.5619 1.0157 1.0157 0.7807 0.7807 0.6667 0.6131
0.6131 0.4261 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36443.88118008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23370479
PAW double counting = 34891.06707146 -34221.46542988
entropy T*S EENTRO = -0.01874396
eigenvalues EBANDS = -2573.57993993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42148361 eV
energy without entropy = -444.40273965 energy(sigma->0) = -444.41523562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3102473E-03 (-0.1301640E-03)
number of electron 325.9999883 magnetization
augmentation part 9.1529225 magnetization
Broyden mixing:
rms(total) = 0.20809E-01 rms(broyden)= 0.20756E-01
rms(prec ) = 0.23316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
2.4983 2.2309 1.4475 1.4475 1.3882 1.0426 1.0426 1.0826 0.7369 0.7369
0.6282 0.6282 0.4261 0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36444.58311683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26089776
PAW double counting = 34905.72472423 -34236.13350388
entropy T*S EENTRO = -0.01925538
eigenvalues EBANDS = -2572.89395325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42117336 eV
energy without entropy = -444.40191798 energy(sigma->0) = -444.41475490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1194249E-02 (-0.5811188E-04)
number of electron 325.9999883 magnetization
augmentation part 9.1473219 magnetization
Broyden mixing:
rms(total) = 0.78040E-02 rms(broyden)= 0.76655E-02
rms(prec ) = 0.91306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
2.5997 2.2437 1.6422 1.6422 1.4321 1.4321 0.9935 0.8864 0.8864 0.7475
0.7475 0.6285 0.6285 0.4261 0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36445.66293069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28282780
PAW double counting = 34910.69658376 -34241.10881788
entropy T*S EENTRO = -0.01995149
eigenvalues EBANDS = -2571.83311312
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42236761 eV
energy without entropy = -444.40241612 energy(sigma->0) = -444.41571711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.9991722E-03 (-0.2131030E-04)
number of electron 325.9999883 magnetization
augmentation part 9.1465488 magnetization
Broyden mixing:
rms(total) = 0.76123E-02 rms(broyden)= 0.75972E-02
rms(prec ) = 0.85852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
3.2235 2.5418 1.8501 1.8501 1.2230 1.2230 1.0034 1.0034 0.8936 0.8936
0.7431 0.7431 0.6343 0.6343 0.4261 0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36446.17861376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28859495
PAW double counting = 34904.87983419 -34235.29050377
entropy T*S EENTRO = -0.02015869
eigenvalues EBANDS = -2571.32555370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42336678 eV
energy without entropy = -444.40320809 energy(sigma->0) = -444.41664722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9414533E-03 (-0.1998546E-04)
number of electron 325.9999883 magnetization
augmentation part 9.1484640 magnetization
Broyden mixing:
rms(total) = 0.11038E-01 rms(broyden)= 0.11033E-01
rms(prec ) = 0.12254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
2.9694 2.2920 1.8276 1.8276 1.4387 1.1645 1.1645 0.9956 0.9956 0.7473
0.7473 0.8536 0.8536 0.6324 0.6324 0.4261 0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36447.01533497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29421918
PAW double counting = 34902.10296577 -34232.51639460
entropy T*S EENTRO = -0.01987866
eigenvalues EBANDS = -2570.49291894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42430823 eV
energy without entropy = -444.40442957 energy(sigma->0) = -444.41768201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6672772E-04 (-0.1197126E-04)
number of electron 325.9999883 magnetization
augmentation part 9.1442476 magnetization
Broyden mixing:
rms(total) = 0.23848E-02 rms(broyden)= 0.21479E-02
rms(prec ) = 0.24944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1581
2.9460 2.2214 1.7549 1.7549 1.4821 1.0376 1.0376 1.1352 1.1352 0.9744
0.9744 0.8910 0.7429 0.7429 0.6312 0.6312 0.4261 0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36447.06703404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29749446
PAW double counting = 34904.25352738 -34234.66991594
entropy T*S EENTRO = -0.02077387
eigenvalues EBANDS = -2570.44070695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42437496 eV
energy without entropy = -444.40360109 energy(sigma->0) = -444.41745034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.3996994E-03 (-0.3486872E-05)
number of electron 325.9999883 magnetization
augmentation part 9.1443479 magnetization
Broyden mixing:
rms(total) = 0.19428E-02 rms(broyden)= 0.19412E-02
rms(prec ) = 0.22370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
3.4792 2.6165 2.6165 1.8171 1.8171 1.0622 1.0622 1.2700 1.0831 1.0831
0.7466 0.7466 0.9268 0.9268 0.3271 0.4261 0.6311 0.6311 0.8408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36447.41069991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30155021
PAW double counting = 34906.24712415 -34236.66435372
entropy T*S EENTRO = -0.02068777
eigenvalues EBANDS = -2570.10074162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42477466 eV
energy without entropy = -444.40408689 energy(sigma->0) = -444.41787874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.5647465E-03 (-0.9986261E-05)
number of electron 325.9999883 magnetization
augmentation part 9.1414106 magnetization
Broyden mixing:
rms(total) = 0.46784E-02 rms(broyden)= 0.46447E-02
rms(prec ) = 0.51051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
3.9042 2.6496 2.2338 2.2338 1.6862 1.6862 1.0304 1.0304 1.0848 1.0848
0.8900 0.8900 0.7460 0.7460 0.3271 0.4261 0.9031 0.6311 0.6311 0.7784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36448.12940909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31137610
PAW double counting = 34911.24306526 -34241.66268308
entropy T*S EENTRO = -0.02114756
eigenvalues EBANDS = -2569.38957503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42533941 eV
energy without entropy = -444.40419184 energy(sigma->0) = -444.41829022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.8170277E-04 (-0.2268013E-05)
number of electron 325.9999883 magnetization
augmentation part 9.1440527 magnetization
Broyden mixing:
rms(total) = 0.15319E-02 rms(broyden)= 0.14594E-02
rms(prec ) = 0.16485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
5.2947 2.7342 1.9675 1.9675 1.6373 1.6373 1.5393 1.1277 1.1277 0.9804
0.9804 0.3271 0.4261 0.7457 0.7457 0.9365 0.9365 0.9497 0.6307 0.6307
0.7284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36448.23281932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30603877
PAW double counting = 34907.22921858 -34237.64659439
entropy T*S EENTRO = -0.02066877
eigenvalues EBANDS = -2569.28362999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42542111 eV
energy without entropy = -444.40475234 energy(sigma->0) = -444.41853152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.5902395E-04 (-0.2393861E-05)
number of electron 325.9999883 magnetization
augmentation part 9.1440298 magnetization
Broyden mixing:
rms(total) = 0.84125E-03 rms(broyden)= 0.83938E-03
rms(prec ) = 0.89222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
5.3758 2.7507 2.0384 2.0384 1.5942 1.5942 1.1024 1.1024 0.9713 0.9713
1.0923 1.0923 1.0605 1.0605 0.7455 0.7455 0.3271 0.6309 0.6309 0.4261
0.6608 0.4320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36448.32978240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30550686
PAW double counting = 34905.66663841 -34236.08348450
entropy T*S EENTRO = -0.02077206
eigenvalues EBANDS = -2569.18662045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42548014 eV
energy without entropy = -444.40470808 energy(sigma->0) = -444.41855612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9103525E-05 (-0.3219754E-06)
number of electron 325.9999883 magnetization
augmentation part 9.1440298 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21731.34115979
-Hartree energ DENC = -36448.34641065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30564789
PAW double counting = 34905.58987929 -34236.00645295
entropy T*S EENTRO = -0.02073348
eigenvalues EBANDS = -2569.17045334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42548924 eV
energy without entropy = -444.40475576 energy(sigma->0) = -444.41857808
--------------------------------------------------------------------------------------------------------
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 -89.5778 2 -89.6269 3 -89.5779 4 -89.5921 5 -89.7162
6 -89.7387 7 -89.4532 8 -89.9231 9 -89.4586 10 -89.9153
11 -90.5531 12 -89.5533 13 -89.5936 14 -89.5549 15 -89.6304
16 -89.7172 17 -89.7200 18 -89.5660 19 -89.9150 20 -89.5697
21 -89.9237 22 -89.5752 23 -89.6339 24 -89.5761 25 -89.5910
26 -89.8665 27 -89.6926 28 -89.4344 29 -89.9239 30 -89.4390
31 -89.9146 32 -89.5561 33 -89.5916 34 -89.5568 35 -89.6368
36 -89.6780 37 -89.8540 38 -89.5938 39 -89.9141 40 -89.5956
41 -89.9228 42 -90.5360 43 -76.5742 44 -76.5892 45 -76.7166
46 -76.7218 47 -76.5181 48 -76.3196 49 -76.7213 50 -76.7185
51 -76.3014 52 -76.5320 53 -76.7157 54 -76.7199 55 -76.5540
56 -76.5587 57 -76.7210 58 -76.7158 59 -39.8078 60 -40.0243
61 -40.0555 62 -39.7473 63 -40.2336 64 -40.0539 65 -40.0271
66 -40.1811 67 -39.7179 68 -40.0274 69 -40.0547 70 -39.7175
71 -40.0554 72 -40.0238 73 -38.6406 74 -68.4614 75 -80.9060
76 -80.5961 77 -80.6094 78 -80.9739 79 -80.0171 80 -79.7698
E-fermi : -0.5334 XC(G=0): -5.5742 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.6393 2.00000
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200 3.4144 -0.00000
201 3.4248 -0.00000
202 3.4303 -0.00000
203 3.4557 -0.00000
204 3.4580 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2599 2.00000
2 -25.2152 2.00000
3 -24.6388 2.00000
4 -24.6273 2.00000
5 -24.2133 2.00000
6 -21.2997 2.00000
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10 -21.1899 2.00000
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13 -20.7042 2.00000
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17 -20.5843 2.00000
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20 -20.5459 2.00000
21 -20.3872 2.00000
22 -20.3503 2.00000
23 -16.4906 2.00000
24 -11.5819 2.00000
25 -11.5699 2.00000
26 -10.9896 2.00000
27 -10.9404 2.00000
28 -10.7795 2.00000
29 -10.6848 2.00000
30 -10.5801 2.00000
31 -10.5631 2.00000
32 -10.5373 2.00000
33 -10.4007 2.00000
34 -10.3361 2.00000
35 -10.2598 2.00000
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38 -10.0273 2.00000
39 -9.9893 2.00000
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43 -9.3694 2.00000
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100 -4.8426 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.6390 2.00000
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5 -24.2139 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27739.85840-33134.71885 27126.13608 54.39583 -55.56461 -158.66782
Hartree 32152.11353-26867.80862 31163.85650 48.95429 -55.19185 -99.63302
E(xc) -1327.80812 -1329.46689 -1327.28918 0.03751 0.03842 -0.21408
Local -64134.43971 55723.38782-62523.07284 -113.02449 111.31241 233.00026
n-local 898.43472 907.26536 907.89596 -1.45904 0.06018 -0.13969
augment -27.47341 -17.23043 -25.03328 0.39584 0.20583 5.48531
Kinetic 4551.66175 4555.53610 4512.93830 10.35497 -1.20049 18.68550
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0961869 -18.4788514 -20.0118011 -0.3450907 -0.3401144 -1.4835246
in kB -2.3585426 -14.0763980 -15.2441334 -0.2628753 -0.2590846 -1.1300855
external PRESSURE = -10.5596914 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.839E+00 -.470E+01 0.132E-03 0.447E-03 0.532E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.811E+00 0.466E+01 0.152E-03 0.694E-03 -.235E-04
0.101E+02 -.141E+03 -.818E+01 -.106E+02 0.148E+03 0.860E+01 0.503E+00 -.668E+01 -.413E+00 -.114E-03 -.320E-02 0.280E-03
0.914E+01 -.488E+03 -.850E+01 -.892E+01 0.485E+03 0.838E+01 -.244E+00 0.311E+01 0.139E+00 0.395E-04 -.115E-01 0.582E-03
-.206E+03 -.747E+03 -.503E+02 0.247E+03 0.760E+03 0.434E+02 -.410E+02 -.131E+02 0.689E+01 0.834E-03 -.101E-01 0.201E-02
-.544E+02 -.772E+03 0.322E+03 0.654E+02 0.791E+03 -.365E+03 -.110E+02 -.187E+02 0.428E+02 0.897E-04 -.974E-02 -.471E-02
0.507E+02 -.779E+03 -.323E+03 -.604E+02 0.798E+03 0.366E+03 0.977E+01 -.183E+02 -.432E+02 0.523E-03 -.893E-02 0.428E-02
0.202E+03 -.745E+03 0.571E+02 -.243E+03 0.757E+03 -.520E+02 0.409E+02 -.125E+02 -.509E+01 -.108E-02 -.110E-01 -.726E-03
0.193E+03 -.697E+03 -.192E+03 -.205E+03 0.702E+03 0.203E+03 0.121E+02 -.563E+01 -.114E+02 -.121E-01 -.187E-03 0.146E-01
-.206E+03 -.676E+03 0.210E+03 0.218E+03 0.679E+03 -.222E+03 -.123E+02 -.282E+01 0.115E+02 0.124E-01 0.926E-03 -.123E-01
-----------------------------------------------------------------------------------------------
-.748E+02 0.120E+00 0.541E+00 -.853E-13 0.159E-11 -.227E-12 0.748E+02 -.570E-01 -.549E+00 0.387E-02 -.935E-01 0.468E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49798 7.76832 0.68740 0.002966 -0.001146 0.002020
6.49835 9.75282 4.82030 -0.003185 -0.003800 -0.001261
0.74926 7.76876 2.09489 -0.000819 -0.002709 -0.002844
0.74996 9.70031 3.44757 -0.000983 -0.007884 0.001333
6.54030 13.69255 4.71478 -0.006084 0.003320 -0.003815
0.78898 13.60240 3.34516 0.004305 0.002156 0.005854
6.51285 11.60361 0.70157 -0.002686 -0.008362 0.004089
6.47061 5.79674 4.78999 0.001674 0.000695 0.001151
0.75879 11.60413 2.09275 0.009833 -0.001822 0.001207
0.72347 5.78007 3.40561 0.002361 0.001375 -0.001779
2.64291 16.63963 5.64790 -0.007281 0.000569 0.040678
6.49763 7.78425 6.11503 0.003810 -0.000383 0.001699
6.50734 9.70383 10.17667 0.001851 -0.011734 -0.004651
0.75153 7.78735 7.51177 0.000569 -0.003223 -0.002433
0.75839 9.75977 8.80088 0.002791 -0.002942 0.005500
6.51464 13.59785 10.28406 0.002614 0.000586 -0.002630
0.75751 13.69254 8.91605 -0.000562 0.013917 -0.007298
6.51113 11.74797 6.10297 0.000955 0.002369 0.009693
6.47028 5.77791 10.21603 0.003851 0.005021 0.002259
0.75596 11.75346 7.51338 0.001494 0.009608 -0.000526
0.72318 5.79729 8.83164 0.001809 0.000101 0.000036
2.66472 7.76600 0.68833 0.000995 -0.000240 0.004642
2.66915 9.74826 4.81587 0.000784 -0.000345 -0.003275
4.58134 7.76621 2.09290 0.001822 0.000389 -0.004821
4.58593 9.69859 3.44305 0.002810 -0.004849 -0.000790
2.72243 13.64672 4.69074 0.001165 0.000660 0.008758
4.64017 13.59711 3.32929 -0.010843 0.003496 0.006743
2.67214 11.59518 0.71322 0.004962 0.000975 -0.006728
2.64020 5.79535 4.78943 0.001091 -0.002174 0.000722
4.59902 11.59924 2.08130 -0.006187 0.005427 0.009926
4.55545 5.77809 3.40381 0.002347 0.003375 -0.000654
2.66715 7.78243 6.11407 0.002010 -0.004467 0.003754
2.67041 9.70111 10.17954 0.000577 -0.004463 -0.000920
4.58228 7.78540 7.51313 0.001258 -0.001249 -0.002961
4.58870 9.75430 8.80762 -0.001162 -0.001749 0.003547
2.66464 13.58727 10.29887 -0.002434 0.005696 -0.001293
4.57714 13.64180 8.94020 -0.006469 0.012863 -0.006257
2.67459 11.73336 6.11092 -0.000703 0.008705 0.005282
2.63775 5.77646 10.21722 0.001212 0.000885 0.001954
4.59424 11.73767 7.50773 -0.000661 0.004888 -0.005627
4.55398 5.79659 8.83295 0.001547 -0.002386 0.000566
4.62281 16.65842 8.03504 -0.002776 0.008032 -0.040096
2.77538 15.02006 5.61355 0.007261 -0.032176 -0.013117
0.85248 14.93143 2.30930 -0.000662 -0.004269 0.002907
2.55675 4.50012 5.86902 0.000113 -0.000777 0.000229
0.63928 4.47203 2.34096 0.000583 0.002193 0.000871
2.76629 14.90745 0.50119 0.003735 -0.002888 0.001566
0.85275 15.10392 8.04858 0.032707 -0.051193 0.014107
2.55474 4.46877 0.44489 0.000909 0.000358 -0.001971
0.64079 4.50505 7.74809 0.000004 0.001521 0.000217
6.45982 15.08631 5.60998 -0.003751 -0.006334 -0.009462
4.70249 14.91575 2.28494 0.003269 -0.003784 0.001559
6.38752 4.50243 5.87078 0.000421 0.000552 -0.000713
4.47174 4.46900 2.34035 0.000558 0.003047 0.001562
6.60437 14.92659 0.47997 -0.003920 -0.001470 0.000250
4.53540 15.03646 8.05263 -0.014334 -0.042066 0.013057
6.38783 4.47083 0.44449 0.000984 0.003547 -0.002593
4.47189 4.50494 7.74893 0.000058 -0.001665 0.000587
0.08846 15.02138 1.65537 -0.003918 0.005698 0.000894
7.14849 4.41953 6.52271 0.002678 -0.000426 0.000012
1.39779 4.38422 1.68861 0.002367 0.001592 0.000275
2.00282 15.02422 1.15090 -0.000316 -0.004160 -0.003209
0.10942 15.73790 8.02875 -0.060684 0.028460 0.004325
7.14587 4.38569 1.09791 0.001675 0.000914 -0.000920
1.40201 4.42037 7.09685 0.002759 0.000891 -0.000161
7.20028 15.72724 5.60973 -0.004687 0.003923 -0.005302
3.92674 15.01688 1.64514 0.000819 0.003600 0.003478
3.31717 4.41677 6.52132 0.003016 0.001118 0.000628
5.22992 4.38257 1.68747 0.001701 0.001270 0.000247
5.83783 15.02644 1.13345 0.001591 0.006441 -0.000814
3.31336 4.38248 1.09738 0.002027 0.000811 -0.000672
5.23322 4.42174 7.09749 0.002415 -0.000582 -0.000302
3.50332 18.35421 6.94159 -0.009955 -0.022170 0.004175
3.58351 17.31666 6.87668 -0.020069 0.030102 0.014429
6.18147 17.02099 7.81352 -0.013309 0.002494 0.002041
2.99909 17.22907 4.20833 0.022076 0.005556 -0.023707
4.30759 17.24417 9.48671 -0.003965 -0.009129 0.012749
1.06842 16.97505 5.80852 0.005072 0.000576 -0.010834
3.25691 20.09809 7.20727 0.014235 -0.004106 -0.017198
4.44162 20.16259 6.09977 0.015909 0.053344 -0.009941
-----------------------------------------------------------------------------------
total drift: -0.020377 -0.030059 -0.003433
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4254892386 eV
energy without entropy= -444.4047557636 energy(sigma->0) = -444.41857808
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.723 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.704 0.926 0.163 1.793
6 0.709 0.928 0.151 1.788
7 0.725 0.941 0.060 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.485 2.067
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.930 0.151 1.790
17 0.705 0.924 0.162 1.791
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.164 1.786
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.941 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.709 0.930 0.152 1.791
37 0.704 0.919 0.165 1.788
38 0.724 0.921 0.056 1.701
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.955 0.486 2.068
43 1.236 2.976 0.005 4.217
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.245 2.941 0.010 4.196
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.978 0.005 4.218
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
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 0.145 0.004 0.000 0.149
74 0.959 2.263 0.008 3.229
75 1.472 3.754 0.005 5.230
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.00 177.22
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 775.064
User time (sec): 773.336
System time (sec): 1.728
Elapsed time (sec): 775.191
Maximum memory used (kb): 1588188.
Average memory used (kb): N/A
Minor page faults: 171077
Major page faults: 0
Voluntary context switches: 9427