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 2025.06.04 22:09:51
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = response tensor Job_549/1976_density\=2.319
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 0.82 0.73 0.75 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 B 06Sep2000
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 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 C 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 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
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 = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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
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 B 06Sep2000 :
energy of atom 2 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: response tensor Job_549/1976_density=2.3
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 0.456 0.658 0.846- 95 1.47 27 1.71 60 1.71 25 2.06
2 0.379 0.438 0.045- 30 1.70 60 1.71 67 1.73 68 1.86
3 0.679 0.812 0.021- 32 1.66 27 1.67 61 1.77 69 1.85
4 0.257 0.129 0.486- 28 1.63 56 1.64 62 1.69 66 1.71
5 0.566 0.416 0.306- 42 1.67 47 1.68 64 1.73 68 1.86
6 0.540 0.100 0.930- 35 1.63 34 1.66 37 1.67 69 1.84
7 0.070 0.490 0.524- 55 1.62 41 1.62 53 1.64 54 1.66
8 0.460 0.017 0.676- 49 1.64 34 1.66 62 1.66 38 1.66
9 0.220 0.232 0.973- 29 1.64 30 1.64 40 1.64 71 1.85
10 0.981 0.147 0.869- 46 1.64 40 1.65 57 1.67 72 1.86
11 0.862 0.871 0.405- 36 1.63 50 1.66 73 1.83 70 1.88
12 0.573 0.132 0.209- 52 1.64 35 1.65 64 1.70 65 1.71
13 0.982 0.682 0.052- 44 1.69 39 1.70 61 1.76 74 1.87
14 0.889 0.374 0.707- 46 1.65 45 1.65 54 1.66 23 1.99
15 0.610 0.277 0.707- 45 1.64 31 1.64 37 1.65 38 1.65
16 0.170 0.079 0.213- 98 1.47 96 1.47 29 1.62 28 1.62
17 0.578 0.780 0.540- 48 1.65 33 1.66 49 1.67 73 1.82
18 0.037 0.966 0.624- 50 1.67 66 1.74 63 1.75 72 1.87
19 0.484 0.842 0.259- 48 1.64 52 1.64 32 1.65 51 1.65
20 0.042 0.698 0.748- 53 1.64 39 1.67 43 1.68 63 1.72
21 0.844 0.574 0.311- 36 1.64 55 1.65 47 1.67 74 1.86
22 0.878 0.140 0.170- 97 1.48 65 1.69 57 1.70 70 1.86
23 0.836 0.557 0.755- 58 1.35 43 1.39 14 1.99
24 0.230 0.797 0.114- 59 1.38 44 1.40 51 1.40
25 0.533 0.550 0.691- 33 1.38 31 1.39 1 2.06
26 0.325 0.399 0.447- 42 1.38 41 1.38 56 1.39
27 0.598 0.707 0.923- 3 1.67 1 1.71
28 0.278 0.095 0.330- 16 1.62 4 1.63
29 0.238 0.106 0.072- 16 1.62 9 1.64
30 0.356 0.312 0.938- 9 1.64 2 1.70
31 0.529 0.414 0.681- 25 1.39 15 1.64
32 0.600 0.783 0.161- 19 1.65 3 1.66
33 0.587 0.625 0.591- 25 1.38 17 1.66
34 0.421 0.047 0.831- 8 1.66 6 1.66
35 0.481 0.135 0.075- 6 1.63 12 1.65
36 0.842 0.735 0.323- 11 1.63 21 1.64
37 0.611 0.233 0.863- 15 1.65 6 1.67
38 0.552 0.145 0.631- 15 1.65 8 1.66
39 0.054 0.650 0.904- 20 1.67 13 1.70
40 0.141 0.166 0.848- 9 1.64 10 1.65
41 0.207 0.468 0.444- 26 1.38 7 1.62
42 0.435 0.460 0.397- 26 1.38 5 1.67
43 0.879 0.683 0.724- 23 1.39 20 1.68
44 0.116 0.725 0.142- 24 1.40 13 1.69
45 0.758 0.298 0.646- 15 1.64 14 1.65
46 0.921 0.295 0.845- 10 1.64 14 1.65
47 0.703 0.499 0.347- 21 1.67 5 1.68
48 0.488 0.773 0.405- 19 1.64 17 1.65
49 0.518 0.866 0.666- 8 1.64 17 1.67
50 0.994 0.864 0.503- 11 1.66 18 1.67
51 0.335 0.814 0.202- 24 1.40 19 1.65
52 0.535 0.993 0.282- 12 1.64 19 1.64
53 0.107 0.594 0.642- 7 1.64 20 1.64
54 0.011 0.358 0.599- 7 1.66 14 1.66
55 0.958 0.529 0.417- 7 1.62 21 1.65
56 0.324 0.275 0.505- 26 1.39 4 1.64
57 0.953 0.101 0.025- 10 1.67 22 1.70
58 0.738 0.529 0.841- 101 1.02 23 1.35
59 0.232 0.858 0.992- 102 0.98 24 1.38
60 0.357 0.582 0.959- 75 1.03 2 1.71 1 1.71
61 0.852 0.794 0.029- 76 1.03 13 1.76 3 1.77
62 0.342 0.008 0.563- 77 1.02 8 1.66 4 1.69
63 0.114 0.849 0.725- 78 1.03 20 1.72 18 1.75
64 0.568 0.248 0.331- 79 1.02 12 1.70 5 1.73
65 0.718 0.156 0.127- 80 1.02 22 1.69 12 1.71
66 0.102 0.105 0.546- 81 1.03 4 1.71 18 1.74
67 0.245 0.413 0.147- 82 1.02 71 1.48 2 1.73
68 0.541 0.453 0.128- 100 1.10 99 1.10 2 1.86 5 1.86
69 0.664 0.968 0.928- 89 1.09 83 1.10 6 1.84 3 1.85
70 0.875 0.036 0.321- 90 1.11 84 1.11 22 1.86 11 1.88
71 0.135 0.366 0.064- 91 1.09 85 1.10 67 1.48 9 1.85
72 0.912 0.033 0.742- 92 1.10 86 1.10 10 1.86 18 1.87
73 0.726 0.880 0.523- 87 1.10 93 1.10 17 1.82 11 1.83
74 0.891 0.545 0.136- 88 1.09 94 1.10 21 1.86 13 1.87
75 0.260 0.604 0.941- 60 1.03
76 0.888 0.885 0.002- 61 1.03
77 0.306 0.915 0.548- 62 1.02
78 0.157 0.881 0.811- 63 1.03
79 0.523 0.219 0.416- 64 1.02
80 0.709 0.214 0.046- 65 1.02
81 0.051 0.190 0.567- 66 1.03
82 0.219 0.483 0.215- 67 1.02
83 0.665 0.929 0.827- 69 1.10
84 0.788 0.087 0.364- 70 1.11
85 0.095 0.440 0.995- 71 1.10
86 0.831 0.087 0.694- 72 1.10
87 0.770 0.869 0.622- 73 1.10
88 0.937 0.449 0.126- 74 1.09
89 0.757 0.020 0.943- 69 1.09
90 0.956 0.077 0.381- 70 1.11
91 0.055 0.329 0.125- 71 1.09
92 0.870 0.946 0.789- 72 1.10
93 0.684 0.980 0.521- 73 1.10
94 0.798 0.537 0.080- 74 1.10
95 0.373 0.769 0.806- 1 1.47
96 0.110 0.947 0.217- 16 1.47
97 0.917 0.274 0.212- 22 1.48
98 0.072 0.182 0.240- 16 1.47
99 0.616 0.397 0.072- 68 1.10
100 0.567 0.557 0.116- 68 1.10
101 0.689 0.608 0.879- 58 1.02
102 0.296 0.929 0.984- 59 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.1450000000
Lattice vectors:
A1 = ( 10.1450000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.1450000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.1450000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1044.1338
direct lattice vectors reciprocal lattice vectors
10.145000000 0.000000000 0.000000000 0.098570724 0.000000000 0.000000000
0.000000000 10.145000000 0.000000000 0.000000000 0.098570724 0.000000000
0.000000000 0.000000000 10.145000000 0.000000000 0.000000000 0.098570724
length of vectors
10.145000000 10.145000000 10.145000000 0.098570724 0.098570724 0.098570724
position of ions in fractional coordinates (direct lattice)
0.456498240 0.657757720 0.845989810
0.378677380 0.438413750 0.045303740
0.678689500 0.812089190 0.021011720
0.257197140 0.128611660 0.486411260
0.565639720 0.416486850 0.306467910
0.540176520 0.100270810 0.930197640
0.070365780 0.490335520 0.523949630
0.460151420 0.016873090 0.675516310
0.220181160 0.232121430 0.972806490
0.981048160 0.146637740 0.868881010
0.862012490 0.871177800 0.405459190
0.572981580 0.132239310 0.209037800
0.982005700 0.681974870 0.052311790
0.888539880 0.374073310 0.706577930
0.610160680 0.277095910 0.707068250
0.170316170 0.079270040 0.213459830
0.578221820 0.779674150 0.540143060
0.037238600 0.965991640 0.623947900
0.484493210 0.841552190 0.259067080
0.041946690 0.698001150 0.747543720
0.844210960 0.574267960 0.310828030
0.878475510 0.139906560 0.170028220
0.836122060 0.556631740 0.754936430
0.229751200 0.797395000 0.113804800
0.532788320 0.550279640 0.691468970
0.324760010 0.398930200 0.447447050
0.597972230 0.706945860 0.923281550
0.277855330 0.095349380 0.330096760
0.238492900 0.106110660 0.071944130
0.356304110 0.312020350 0.937806470
0.528866400 0.413922730 0.681360490
0.599595160 0.783277380 0.160776960
0.586820550 0.624736600 0.590911950
0.421200940 0.047286900 0.831049470
0.480645070 0.134887350 0.075261910
0.841735470 0.735102720 0.322644020
0.611220500 0.232925980 0.863304620
0.552392310 0.145020300 0.631280760
0.054223960 0.650423430 0.904460590
0.141437050 0.165832540 0.847805160
0.207317160 0.467557030 0.444419990
0.434886320 0.459787890 0.396692580
0.879169260 0.682511290 0.724253890
0.115824690 0.724885370 0.141829430
0.757914260 0.297517110 0.646008750
0.921040900 0.295175080 0.845130560
0.702840600 0.499113610 0.347304100
0.487962680 0.773399840 0.405265900
0.518415290 0.866109520 0.666249460
0.993967150 0.864293930 0.502552280
0.334952400 0.813503350 0.201986800
0.534585130 0.993344830 0.281573550
0.107058680 0.594180700 0.641839080
0.011242910 0.357521850 0.599105370
0.958151930 0.529299030 0.417197690
0.324096160 0.274833750 0.505316280
0.952779170 0.101352210 0.024831370
0.737913620 0.529356940 0.840623090
0.232149630 0.857819060 0.992344630
0.356647960 0.581708260 0.959093570
0.852070840 0.794405060 0.028592700
0.341785880 0.008089060 0.563421760
0.114161010 0.849333970 0.725027290
0.568272180 0.247758690 0.330524090
0.718378110 0.155948870 0.127293680
0.101850480 0.104956010 0.546472780
0.244726250 0.412671080 0.147374750
0.541026520 0.452574470 0.128254410
0.664275190 0.968036350 0.928388980
0.874803680 0.036073150 0.321388470
0.135243370 0.365824580 0.063755250
0.912042400 0.033414650 0.741608530
0.726190560 0.879740600 0.523242180
0.891019470 0.545222720 0.135604840
0.259660210 0.604051980 0.940972190
0.887821060 0.885126820 0.001548070
0.305707190 0.915385000 0.548441130
0.156941510 0.881358330 0.811094610
0.522613610 0.218705500 0.415580130
0.708514570 0.214459930 0.045625740
0.051015350 0.190282000 0.566765340
0.218688410 0.482759450 0.214822690
0.665177870 0.928811990 0.826966540
0.787634410 0.086898260 0.364277830
0.095194720 0.440005990 0.995313250
0.831084050 0.087294460 0.694024800
0.770228180 0.869277660 0.621528500
0.936572650 0.448625760 0.126243400
0.757304820 0.019599420 0.942571070
0.956444160 0.077245010 0.380725470
0.054612720 0.328986400 0.124505210
0.869513730 0.946034090 0.788715470
0.684089300 0.979780990 0.520655080
0.798306560 0.537120610 0.079527710
0.373169120 0.769311120 0.805986500
0.109608490 0.947315030 0.216944650
0.917016140 0.274478220 0.212231900
0.071858710 0.182231980 0.240010070
0.615942900 0.397425650 0.072337930
0.566669230 0.557234990 0.115989960
0.689342440 0.608177980 0.879318530
0.296162110 0.929158830 0.983614580
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
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.049285362 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.049285362 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.049285362 0.000000000 0.000000000 0.500000000
Length of vectors
0.049285362 0.049285362 0.049285362
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.049285 0.000000 0.000000 1.000000
0.000000 0.049285 0.000000 1.000000
0.000000 0.000000 0.049285 1.000000
0.049285 0.049285 0.000000 1.000000
0.000000 0.049285 0.049285 1.000000
0.049285 0.000000 0.049285 1.000000
0.049285 0.049285 0.049285 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 250
number of dos NEDOS = 301 number of ions NIONS = 102
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2296 max aug-charges IRDMAX= 4202
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 22 4 33 8 7 28
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.19 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.39, 16.39, 16.39 a.u.
SYSTEM = response tensor Job_549/1976_density=2.3
POSCAR = response tensor Job_549/1976_density=2.3
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. 16.54 16.54 16.54*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -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= -0.235E-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 10.81 16.00 14.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 3.00 6.00 5.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.82 0.73 0.75 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 394.0000 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 = 0.10E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.24 69.08
Fermi-wavevector in a.u.,A,eV,Ry = 1.183009 2.235564 19.041506 1.399511
Thomas-Fermi vector in A = 2.319252
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 53
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 : 1044.13
direct lattice vectors reciprocal lattice vectors
10.145000000 0.000000000 0.000000000 0.098570724 0.000000000 0.000000000
0.000000000 10.145000000 0.000000000 0.000000000 0.098570724 0.000000000
0.000000000 0.000000000 10.145000000 0.000000000 0.000000000 0.098570724
length of vectors
10.145000000 10.145000000 10.145000000 0.098570724 0.098570724 0.098570724
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04928536 0.00000000 0.00000000 0.125
0.00000000 0.04928536 0.00000000 0.125
0.00000000 0.00000000 0.04928536 0.125
0.04928536 0.04928536 0.00000000 0.125
0.00000000 0.04928536 0.04928536 0.125
0.04928536 0.00000000 0.04928536 0.125
0.04928536 0.04928536 0.04928536 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.45649824 0.65775772 0.84598981
0.37867738 0.43841375 0.04530374
0.67868950 0.81208919 0.02101172
0.25719714 0.12861166 0.48641126
0.56563972 0.41648685 0.30646791
0.54017652 0.10027081 0.93019764
0.07036578 0.49033552 0.52394963
0.46015142 0.01687309 0.67551631
0.22018116 0.23212143 0.97280649
0.98104816 0.14663774 0.86888101
0.86201249 0.87117780 0.40545919
0.57298158 0.13223931 0.20903780
0.98200570 0.68197487 0.05231179
0.88853988 0.37407331 0.70657793
0.61016068 0.27709591 0.70706825
0.17031617 0.07927004 0.21345983
0.57822182 0.77967415 0.54014306
0.03723860 0.96599164 0.62394790
0.48449321 0.84155219 0.25906708
0.04194669 0.69800115 0.74754372
0.84421096 0.57426796 0.31082803
0.87847551 0.13990656 0.17002822
0.83612206 0.55663174 0.75493643
0.22975120 0.79739500 0.11380480
0.53278832 0.55027964 0.69146897
0.32476001 0.39893020 0.44744705
0.59797223 0.70694586 0.92328155
0.27785533 0.09534938 0.33009676
0.23849290 0.10611066 0.07194413
0.35630411 0.31202035 0.93780647
0.52886640 0.41392273 0.68136049
0.59959516 0.78327738 0.16077696
0.58682055 0.62473660 0.59091195
0.42120094 0.04728690 0.83104947
0.48064507 0.13488735 0.07526191
0.84173547 0.73510272 0.32264402
0.61122050 0.23292598 0.86330462
0.55239231 0.14502030 0.63128076
0.05422396 0.65042343 0.90446059
0.14143705 0.16583254 0.84780516
0.20731716 0.46755703 0.44441999
0.43488632 0.45978789 0.39669258
0.87916926 0.68251129 0.72425389
0.11582469 0.72488537 0.14182943
0.75791426 0.29751711 0.64600875
0.92104090 0.29517508 0.84513056
0.70284060 0.49911361 0.34730410
0.48796268 0.77339984 0.40526590
0.51841529 0.86610952 0.66624946
0.99396715 0.86429393 0.50255228
0.33495240 0.81350335 0.20198680
0.53458513 0.99334483 0.28157355
0.10705868 0.59418070 0.64183908
0.01124291 0.35752185 0.59910537
0.95815193 0.52929903 0.41719769
0.32409616 0.27483375 0.50531628
0.95277917 0.10135221 0.02483137
0.73791362 0.52935694 0.84062309
0.23214963 0.85781906 0.99234463
0.35664796 0.58170826 0.95909357
0.85207084 0.79440506 0.02859270
0.34178588 0.00808906 0.56342176
0.11416101 0.84933397 0.72502729
0.56827218 0.24775869 0.33052409
0.71837811 0.15594887 0.12729368
0.10185048 0.10495601 0.54647278
0.24472625 0.41267108 0.14737475
0.54102652 0.45257447 0.12825441
0.66427519 0.96803635 0.92838898
0.87480368 0.03607315 0.32138847
0.13524337 0.36582458 0.06375525
0.91204240 0.03341465 0.74160853
0.72619056 0.87974060 0.52324218
0.89101947 0.54522272 0.13560484
0.25966021 0.60405198 0.94097219
0.88782106 0.88512682 0.00154807
0.30570719 0.91538500 0.54844113
0.15694151 0.88135833 0.81109461
0.52261361 0.21870550 0.41558013
0.70851457 0.21445993 0.04562574
0.05101535 0.19028200 0.56676534
0.21868841 0.48275945 0.21482269
0.66517787 0.92881199 0.82696654
0.78763441 0.08689826 0.36427783
0.09519472 0.44000599 0.99531325
0.83108405 0.08729446 0.69402480
0.77022818 0.86927766 0.62152850
0.93657265 0.44862576 0.12624340
0.75730482 0.01959942 0.94257107
0.95644416 0.07724501 0.38072547
0.05461272 0.32898640 0.12450521
0.86951373 0.94603409 0.78871547
0.68408930 0.97978099 0.52065508
0.79830656 0.53712061 0.07952771
0.37316912 0.76931112 0.80598650
0.10960849 0.94731503 0.21694465
0.91701614 0.27447822 0.21223190
0.07185871 0.18223198 0.24001007
0.61594290 0.39742565 0.07233793
0.56666923 0.55723499 0.11598996
0.68934244 0.60817798 0.87931853
0.29616211 0.92915883 0.98361458
position of ions in cartesian coordinates (Angst):
4.63117464 6.67295207 8.58256662
3.84168202 4.44770749 0.45960644
6.88530498 8.23864483 0.21316390
2.60926499 1.30476529 4.93464223
5.73841496 4.22525909 3.10911695
5.48009080 1.01724737 9.43685506
0.71386084 4.97445385 5.31546900
4.66823616 0.17117750 6.85311296
2.23373787 2.35487191 9.86912184
9.95273358 1.48763987 8.81479785
8.74511671 8.83809878 4.11338348
5.81289813 1.34156780 2.12068848
9.96244783 6.91863506 0.53070311
9.01423708 3.79497373 7.16823310
6.19008010 2.81113801 7.17320740
1.72785754 0.80419456 2.16554998
5.86606036 7.90979425 5.47975134
0.37778560 9.79998519 6.32995145
4.91518362 8.53754697 2.62823553
0.42554917 7.08122167 7.58383104
8.56452019 5.82594845 3.15335036
8.91213405 1.41935205 1.72493629
8.48245830 5.64702900 7.65883008
2.33082592 8.08957228 1.15454970
5.40513751 5.58258695 7.01495270
3.29469030 4.04714688 4.53935032
6.06642827 7.17196575 9.36669132
2.81884232 0.96731946 3.34883163
2.41951047 1.07649265 0.72987320
3.61470520 3.16544645 9.51404664
5.36534963 4.19924610 6.91240217
6.08289290 7.94634902 1.63108226
5.95329448 6.33795281 5.99480173
4.27308354 0.47972560 8.43099687
4.87614424 1.36843217 0.76353208
8.53940634 7.45761709 3.27322358
6.20083197 2.36303407 8.75822537
5.60401998 1.47123094 6.40434331
0.55010207 6.59854570 9.17575269
1.43487887 1.68237112 8.60098335
2.10323259 4.74336607 4.50864080
4.41192172 4.66454814 4.02444622
8.91917214 6.92407704 7.34755571
1.17504148 7.35396208 1.43885957
7.68904017 3.01831108 6.55375877
9.34395993 2.99455119 8.57384953
7.13031789 5.06350757 3.52340009
4.95038139 7.84614138 4.11142256
5.25932312 8.78668108 6.75910077
10.08379674 8.76826192 5.09839288
3.39809210 8.25299149 2.04915609
5.42336614 10.07748330 2.85656366
1.08611031 6.02796320 6.51145747
0.11405932 3.62705917 6.07792398
9.72045133 5.36973866 4.23247057
3.28795554 2.78818839 5.12643366
9.66594468 1.02821817 0.25191425
7.48613367 5.37032616 8.52812125
2.35515800 8.70257436 10.06733627
3.61819355 5.90143030 9.73000427
8.64425867 8.05923933 0.29007294
3.46741775 0.08206351 5.71591376
1.15816345 8.61649313 7.35540186
5.76512127 2.51351191 3.35316689
7.28794593 1.58210129 1.29139438
1.03327312 1.06477872 5.54396635
2.48274781 4.18654811 1.49511684
5.48871405 4.59136800 1.30114099
6.73907180 9.82072877 9.41850620
8.87488333 0.36596211 3.26048603
1.37204399 3.71129036 0.64679701
9.25267015 0.33899162 7.52361854
7.36720323 8.92496839 5.30829192
9.03939252 5.53128449 1.37571110
2.63425283 6.12810734 9.54616287
9.00694465 8.97961159 0.01570517
3.10139944 9.28658083 5.56393526
1.59217162 8.94138026 8.22855482
5.30191507 2.21876730 4.21606042
7.18788031 2.17569599 0.46287313
0.51755073 1.93041089 5.74983437
2.21859392 4.89759462 2.17937619
6.74822949 9.42279764 8.38957555
7.99055109 0.88158285 3.69559859
0.96575043 4.46386077 10.09745292
8.43134769 0.88560230 7.04088160
7.81396489 8.81882186 6.30540663
9.50152953 4.55130834 1.28073929
7.68285740 0.19883612 9.56238351
9.70312600 0.78365063 3.86245989
0.55404604 3.33756703 1.26310536
8.82121679 9.59751584 8.00151844
6.94008595 9.93987814 5.28204579
8.09882005 5.44908859 0.80680862
3.78580072 7.80466131 8.17673304
1.11197813 9.61051098 2.20090347
9.30312874 2.78458154 2.15309263
0.72900661 1.84874344 2.43490216
6.24874072 4.03188322 0.73386830
5.74885934 5.65314897 1.17671814
6.99337905 6.16996561 8.92068649
3.00456461 9.42631633 9.97876991
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18949
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18922
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18922
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18922
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18952
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18952
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18952
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 19064
maximum and minimum number of plane-waves per node : 19064 18922
maximum number of plane-waves: 19064
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -17 IYMIN= -17 IZMIN= -17
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 425963. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11534. kBytes
fftplans : 17620. kBytes
grid : 49760. kBytes
one-center: 313. kBytes
wavefun : 316736. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 394.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2214
Maximum index for augmentation-charges 1957 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.175
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) : 0.2022075E+04 (-0.1724605E+05)
number of electron 394.0000000 magnetization
augmentation part 394.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 537.90203448
Ewald energy TEWEN = -12697.14617834
-Hartree energ DENC = -7161.98040923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1078.09699694
PAW double counting = 16007.72473670 -15690.36968008
entropy T*S EENTRO = -0.00430139
eigenvalues EBANDS = -364.04519673
atomic energy EATOM = 20311.89738266
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2022.07538501 eV
energy without entropy = 2022.07968639 energy(sigma->0) = 2022.07681880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4852
total energy-change (2. order) :-0.2581345E+04 (-0.2509720E+04)
number of electron 394.0000000 magnetization
augmentation part 394.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 537.90203448
Ewald energy TEWEN = -12697.14617834
-Hartree energ DENC = -7161.98040923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1078.09699694
PAW double counting = 16007.72473670 -15690.36968008
entropy T*S EENTRO = 0.01343518
eigenvalues EBANDS = -2945.40783769
atomic energy EATOM = 20311.89738266
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -559.26951939 eV
energy without entropy = -559.28295456 energy(sigma->0) = -559.27399778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4720
total energy-change (2. order) :-0.1957041E+03 (-0.1944254E+03)
number of electron 394.0000000 magnetization
augmentation part 394.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 537.90203448
Ewald energy TEWEN = -12697.14617834
-Hartree energ DENC = -7161.98040923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1078.09699694
PAW double counting = 16007.72473670 -15690.36968008
entropy T*S EENTRO = 0.01161894
eigenvalues EBANDS = -3141.11011545
atomic energy EATOM = 20311.89738266
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -754.97361338 eV
energy without entropy = -754.98523232 energy(sigma->0) = -754.97748636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) :-0.3951117E+01 (-0.3936276E+01)
number of electron 394.0000000 magnetization
augmentation part 394.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 537.90203448
Ewald energy TEWEN = -12697.14617834
-Hartree energ DENC = -7161.98040923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1078.09699694
PAW double counting = 16007.72473670 -15690.36968008
entropy T*S EENTRO = 0.01160423
eigenvalues EBANDS = -3145.06121784
atomic energy EATOM = 20311.89738266
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -758.92473048 eV
energy without entropy = -758.93633471 energy(sigma->0) = -758.92859856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4816
total energy-change (2. order) :-0.1016886E+00 (-0.1015369E+00)
number of electron 393.9999839 magnetization
augmentation part 26.8098610 magnetization
Broyden mixing:
rms(total) = 0.64295E+01 rms(broyden)= 0.64260E+01
rms(prec ) = 0.78985E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 537.90203448
Ewald energy TEWEN = -12697.14617834
-Hartree energ DENC = -7161.98040923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1078.09699694
PAW double counting = 16007.72473670 -15690.36968008
entropy T*S EENTRO = 0.01160416
eigenvalues EBANDS = -3145.16290636
atomic energy EATOM = 20311.89738266
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759.02641907 eV
energy without entropy = -759.03802324 energy(sigma->0) = -759.03028713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.7968207E+02 (-0.3050894E+02)
number of electron 393.9999872 magnetization
augmentation part 21.2932191 magnetization
Broyden mixing:
rms(total) = 0.30291E+01 rms(broyden)= 0.30277E+01
rms(prec ) = 0.32558E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1370
1.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 537.90203448
Ewald energy TEWEN = -12697.14617834
-Hartree energ DENC = -7931.15318281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1130.52505527
PAW double counting = 27761.76344695 -27457.37274435
entropy T*S EENTRO = 0.01553417
eigenvalues EBANDS = -2335.77569965
atomic energy EATOM = 20311.89738266
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -679.34435162 eV
energy without entropy = -679.35988579 energy(sigma->0) = -679.34952968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5168
total energy-change (2. order) : 0.2024636E+01 (-0.1410681E+01)
number of electron 393.9999872 magnetization
augmentation part 20.8778420 magnetization
Broyden mixing:
rms(total) = 0.13447E+01 rms(broyden)= 0.13445E+01
rms(prec ) = 0.14843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
1.2058 1.3381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 537.90203448
Ewald energy TEWEN = -12697.14617834
-Hartree energ DENC = -8049.55908711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1139.69553376
PAW double counting = 40001.34678691 -39697.62258047
entropy T*S EENTRO = 0.01309895
eigenvalues EBANDS = -2223.84670675
atomic energy EATOM = 20311.89738266
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -677.31971590 eV
energy without entropy = -677.33281485 energy(sigma->0) = -677.32408222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) : 0.5175588E+00 (-0.1788112E+00)
number of electron 393.9999871 magnetization
augmentation part 21.0201238 magnetization
Broyden mixing:
rms(total) = 0.52838E+00 rms(broyden)= 0.52836E+00
rms(prec ) = 0.59572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
2.3734 1.0683 1.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 537.90203448
Ewald energy TEWEN = -12697.14617834
-Hartree energ DENC = -8102.95277847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1144.17923230
PAW double counting = 46702.98118964 -46399.92913880
entropy T*S EENTRO = 0.01293346
eigenvalues EBANDS = -2173.74683403
atomic energy EATOM = 20311.89738266
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -676.80215709 eV
energy without entropy = -676.81509055 energy(sigma->0) = -676.80646824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) : 0.1630122E-01 (-0.3849397E-01)
number of electron 393.9999872 magnetization
augmentation part 20.9439939 magnetization
Broyden mixing:
rms(total) = 0.97209E-01 rms(broyden)= 0.97170E-01
rms(prec ) = 0.11560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4292
2.3343 1.0111 1.0111 1.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 537.90203448
Ewald energy TEWEN = -12697.14617834
-Hartree energ DENC = -8159.80629759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1148.65925298
PAW double counting = 51219.95556388 -50917.62930233
entropy T*S EENTRO = 0.01297312
eigenvalues EBANDS = -2120.63128472
atomic energy EATOM = 20311.89738266
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -676.78585586 eV
energy without entropy = -676.79882898 energy(sigma->0) = -676.79018023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) :-0.1515886E-01 (-0.4912565E-02)
number of electron 393.9999872 magnetization
augmentation part 20.9512800 magnetization
Broyden mixing:
rms(total) = 0.61251E-01 rms(broyden)= 0.61239E-01
rms(prec ) = 0.71442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
2.3191 1.0366 1.0366 0.9742 1.7976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 537.90203448
Ewald energy TEWEN = -12697.14617834
-Hartree energ DENC = -8162.92063795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1148.85139075
PAW double counting = 51120.32413707 -50817.93003118
entropy T*S EENTRO = 0.01266955
eigenvalues EBANDS = -2117.79178177
atomic energy EATOM = 20311.89738266
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -676.80101472 eV
energy without entropy = -676.81368428 energy(sigma->0) = -676.80523791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.6692845E-02 (-0.1442215E-02)
number of electron 393.9999872 magnetization
augmentation part 20.9523185 magnetization
Broyden mixing:
rms(total) = 0.25826E-01 rms(broyden)= 0.25817E-01
rms(prec ) = 0.32807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
2.3323 2.2462 1.0196 1.0196 1.0460 1.0460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 537.90203448
Ewald energy TEWEN = -12697.14617834
-Hartree energ DENC = -8166.35348018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1149.06227856
PAW double counting = 51021.56587872 -50719.14742962
entropy T*S EENTRO = 0.01250414
eigenvalues EBANDS = -2114.60069799
atomic energy EATOM = 20311.89738266
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -676.80770757 eV
energy without entropy = -676.82021170 energy(sigma->0) = -676.81187561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5048
total energy-change (2. order) :-0.1665544E-02 (-0.2480765E-03)
number of electron 393.9999872 magnetization
augmentation part 20.9527897 magnetization
Broyden mixing:
rms(total) = 0.97767E-02 rms(broyden)= 0.97735E-02
rms(prec ) = 0.14367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
2.7020 2.4477 1.0924 1.0460 1.0460 1.0490 1.0490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 537.90203448
Ewald energy TEWEN = -12697.14617834
-Hartree energ DENC = -8168.27293828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1149.17664182
PAW double counting = 50969.09478808 -50666.66019391
entropy T*S EENTRO = 0.01244810
eigenvalues EBANDS = -2112.81335772
atomic energy EATOM = 20311.89738266
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -676.80937311 eV
energy without entropy = -676.82182121 energy(sigma->0) = -676.81352248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5136
total energy-change (2. order) :-0.3388341E-03 (-0.1468664E-03)
number of electron 393.9999872 magnetization
augmentation part 20.9528733 magnetization
Broyden mixing:
rms(total) = 0.44403E-02 rms(broyden)= 0.44355E-02
rms(prec ) = 0.64583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4491
2.6646 2.4150 1.0924 1.0924 1.3016 0.9811 1.0229 1.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 537.90203448
Ewald energy TEWEN = -12697.14617834
-Hartree energ DENC = -8169.42014603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1149.24092714
PAW double counting = 50923.05238400 -50620.60636883
entropy T*S EENTRO = 0.01240462
eigenvalues EBANDS = -2111.74215165
atomic energy EATOM = 20311.89738266
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -676.80971195 eV
energy without entropy = -676.82211657 energy(sigma->0) = -676.81384682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4808
total energy-change (2. order) :-0.2797053E-05 (-0.3394999E-04)
number of electron 393.9999872 magnetization
augmentation part 20.9533850 magnetization
Broyden mixing:
rms(total) = 0.31532E-02 rms(broyden)= 0.31518E-02
rms(prec ) = 0.45987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
2.6903 2.4256 1.5543 1.0620 1.0620 1.0616 1.0192 1.0192 0.8092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 537.90203448
Ewald energy TEWEN = -12697.14617834
-Hartree energ DENC = -8169.56678301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1149.24879184
PAW double counting = 50927.92540588 -50625.48047945
entropy T*S EENTRO = 0.01238811
eigenvalues EBANDS = -2111.60227691
atomic energy EATOM = 20311.89738266
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -676.80971474 eV
energy without entropy = -676.82210285 energy(sigma->0) = -676.81384411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.2194087E-04 (-0.5798424E-05)
number of electron 393.9999872 magnetization
augmentation part 20.9531319 magnetization
Broyden mixing:
rms(total) = 0.12874E-02 rms(broyden)= 0.12869E-02
rms(prec ) = 0.23448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
3.0311 2.5156 2.1989 1.0658 1.0658 1.0717 1.0717 1.1383 0.9651 0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 537.90203448
Ewald energy TEWEN = -12697.14617834
-Hartree energ DENC = -8169.77320133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1149.25904476
PAW double counting = 50929.64256770 -50627.19833028
entropy T*S EENTRO = 0.01238208
eigenvalues EBANDS = -2111.40539454
atomic energy EATOM = 20311.89738266
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -676.80969280 eV
energy without entropy = -676.82207488 energy(sigma->0) = -676.81382016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) : 0.1483254E-04 (-0.2613654E-05)
number of electron 393.9999872 magnetization
augmentation part 20.9529983 magnetization
Broyden mixing:
rms(total) = 0.61124E-03 rms(broyden)= 0.61035E-03
rms(prec ) = 0.10408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5351
3.2541 2.5262 2.3891 1.4908 1.0567 1.0567 1.0873 1.0873 1.0261 1.0261
0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 537.90203448
Ewald energy TEWEN = -12697.14617834
-Hartree energ DENC = -8169.90855349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1149.26482609
PAW double counting = 50930.65780269 -50628.21372687
entropy T*S EENTRO = 0.01237516
eigenvalues EBANDS = -2111.27564036
atomic energy EATOM = 20311.89738266
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -676.80967797 eV
energy without entropy = -676.82205313 energy(sigma->0) = -676.81380302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------