[QE-users] ph.x is hard to converge
Timrov Iurii
iurii.timrov at epfl.ch
Fri Jan 17 10:10:31 CET 2020
Dear Shaofeng Wang,
I did not investigate your problem in detail, but I have spotted a few things which can be improved/tested:
1) I suggest to use pseudopotentials from the SSSP library: https://www.materialscloud.org/discover/sssp/table/efficiency
2) The cutoff 50/400 is probably not enough for phonons, please check.
3) occupations = 'fixed' and starting_magnetization are not compatible, I think. starting_magnetization must be used with a smearing, AFAIK.
4) starting_magnetization and tot_magnetization should not be used together (please check the documentation)
5) Hubbard U is implemented in DFPT (i.e. DFPT+U, arXiv:1910.06195<https://arxiv.org/abs/1910.06195>) but it will be even more costly than standard DFPT. Your system is indeed very large: probably the frozen-phonon approach is a better solution (e.g. using Phonopy)
6) If the convergence of phonons is problematic, try to reduce alpha_mix in the input for ph.x
HTH
Iurii
--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of 王少锋（Shaofeng） <wangshaofeng at iae.ac.cn>
Sent: Wednesday, January 15, 2020 10:25:14 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] ph.x is hard to converge
Dear expert,
I am try to calculate the dynamical matrix of arsenate adsorbed on goethite slab using spin-polized GGA. However, the ph.x calculation is hard to converge even though the force threshold is set to 10^-6. The input scf and output of phonon calculation are shown as follow. In addition, since 92 atoms were used, the calculation is very slow. Is there some method to only calculate the dynamical matrix of adsorbed arsenic. I tried the parameter of nat_todo. But wrong result was obtained.
Maybe lda+U should be used? But it may need a very big memory.
Please give me some suggestions.
Thanks in advance.
&CONTROL
title = 'relax simulation of HAsO on goethite 110'
calculation = 'scf' ,
outdir = './tmp/' ,
pseudo_dir = '../pseudo/uspp' ,
restart_mode='from_scratch',
prefix = 'mm' ,
tstress = .true. ,
tprnfor = .true. ,
wf_collect=.true.
/
&SYSTEM
a = 1.23199e+01
b = 1.08973e+01
c = 1.50000e+01
ibrav = 8
nat = 92
ntyp = 5,
ecutwfc = 50 ,
ecutrho = 400 ,
! input_dft = 'pbe' ,
vdw_corr = 'DFT-D' ,
tot_charge = -1 ,
occupations = 'fixed' ,
nspin = 2 ,
starting_magnetization(1) = 0.5 ,
starting_magnetization(2) = -0.5 ,
tot_magnetization = 0 ,
! lda_plus_u=.true. ,
! Hubbard_U(1)=3.34,
! Hubbard_U(2)=3.34,
! nosym=.true.
/
&ELECTRONS
electron_maxstep = 150,
conv_thr = 1.0d-10 ,
mixing_mode = 'plain'
mixing_beta = 0.5 ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
&CELL
cell_dofree = 'xy' ,
/
ATOMIC_SPECIES
Fe 55.845 026-Fe-pbe.van ! Fe_ONCV_PBE-1.0.upf ! Fe_00PBE_OP.ncpp ! Fe.pbe-sp-van_mit.UPF !
Fe1 55.845 026-Fe-pbe.van ! Fe_ONCV_PBE-1.0.upf ! Fe_00PBE_OP.ncpp ! Fe.pbe-sp-van_mit.UPF !
O 15.99940 008-O-pbe.van ! O_ONCV_PBE-1.0.upf ! O_00PBE_OP.ncpp ! O_00PBE.usp.UPF ! O_00.usp.UPF !
H 1.00794 001-H-pbe.van ! H_ONCV_PBE-1.0.upf ! H_00PBE_OP.ncpp ! H_00PBE.usp.UPF ! 001-H-pw91.van !
As 74.92160 033-As-pbe.van ! As_ONCV_PBE-1.2.upf ! As.LDA-PW-paw.UPF ! As.pbe-hgh.UPF ! As.pz-hgh.UPF ！
ATOMIC_POSITIONS (crystal)
H 0.064364758 0.701265012 0.341619991
H 0.187154387 0.324204483 0.299051903
H 0.187947486 0.660133895 0.075472986
H 0.060463845 0.035321753 0.115631391
H 0.100544549 0.463208257 0.370889198
H 0.137582111 0.895163281 0.042083630
H 0.061424123 0.144207467 0.378713497
H 0.181766676 0.209696931 0.038979640
H 0.346409399 0.683684996 0.338353458
H 0.436109060 0.323110364 0.294227336
H 0.439716718 0.674156710 0.065234064
H 0.308294669 0.031461085 0.114704535
H 0.381231511 0.893075426 0.040189003
H 0.313373306 0.143049595 0.379439671
H 0.436919181 0.216141498 0.032414862
H 0.526920773 0.688382603 0.337601158
H 0.687057339 0.325288319 0.299028919
H 0.687400094 0.657169366 0.077200533
H 0.562149076 0.031619110 0.114308550
H 0.645932039 0.465910155 0.401211887
H 0.637472625 0.892121721 0.041411455
H 0.560346542 0.143772788 0.379010961
H 0.690652795 0.209408726 0.039482885
H 0.810618073 0.701466898 0.342028157
H 0.936576192 0.327139402 0.299277976
H 0.937796523 0.661356284 0.074679226
H 0.811619506 0.035404770 0.115372472
H 0.855909873 0.462728327 0.368989340
H 0.886836451 0.894942891 0.040736864
H 0.810587867 0.145308234 0.377980228
H 0.936342443 0.220709264 0.036607012
H 0.266633855 0.464608741 0.440121327
O 0.061615629 0.463974723 0.186580465
O 0.062651029 0.675064604 0.279519627
O 0.184163272 0.289661028 0.068439520
O 0.177234957 0.462454596 0.351920734
O 0.186756129 0.260371536 0.250364919
O 0.186302558 0.899272775 0.229891537
O 0.184420367 0.686518212 0.137420345
O 0.063094846 0.897369220 0.066005611
O 0.061363043 0.068368838 0.343994176
O 0.060652178 0.101425201 0.163049628
O 0.307444283 0.460671357 0.178391021
O 0.314614711 0.671901545 0.275493528
O 0.436283979 0.292245365 0.066821324
O 0.434165190 0.457696881 0.331916885
O 0.436176272 0.257779964 0.246016901
O 0.436944872 0.898743672 0.228320957
O 0.436043679 0.688405139 0.129252594
O 0.308424596 0.895678416 0.066889448
O 0.312086444 0.069195370 0.342514471
O 0.309650180 0.099192128 0.161273527
O 0.564574022 0.461498562 0.178396555
O 0.559148375 0.672647970 0.276509811
O 0.688393529 0.289910915 0.068188202
O 0.698775666 0.459844427 0.349594047
O 0.686094069 0.260752826 0.250114242
O 0.687529333 0.899941017 0.229200719
O 0.687048701 0.686677412 0.138465212
O 0.563609534 0.894850725 0.066278250
O 0.561080588 0.069761944 0.342206992
O 0.562281783 0.099258855 0.160885996
O 0.810692141 0.464806978 0.185282726
O 0.812454452 0.676340562 0.279691071
O 0.936509904 0.297114745 0.070661425
O 0.932709463 0.463088150 0.348545674
O 0.936595268 0.261274540 0.251398373
O 0.937035897 0.899522024 0.229501035
O 0.936036232 0.687369831 0.136768637
O 0.813103524 0.897541641 0.065874546
O 0.811297378 0.069064246 0.343700624
O 0.811969796 0.101632409 0.162697829
O 0.552397012 0.469386256 0.486679702
O 0.325317350 0.461505621 0.487360140
O 0.430504944 0.671070580 0.421096352
Fe 0.060311196 0.811764442 0.180098767
Fe1 0.186586742 0.064109266 0.256023829
Fe 0.190619326 0.550734440 0.238467980
Fe1 0.061170856 0.299570048 0.159304860
Fe 0.310007766 0.809589670 0.182432374
Fe1 0.436545737 0.063780523 0.254162696
Fe 0.437309155 0.547335276 0.220920564
Fe1 0.310567081 0.295084658 0.154913958
Fe 0.560746595 0.809697726 0.181484953
Fe1 0.686211564 0.064799984 0.255313070
Fe 0.685125314 0.549836077 0.241663250
Fe1 0.562466764 0.296165609 0.155240862
Fe 0.809879448 0.811602034 0.179953882
Fe1 0.936251835 0.064552080 0.255585678
Fe 0.937031850 0.549953608 0.236023425
Fe1 0.811262440 0.300305345 0.159094299
As 0.442083313 0.519683058 0.437923059
K_POINTS automatic
1 1 1 0 0 0
The output file of phonon as fllow.
The output (if any) follows:
Program PHONON v.6.3MaX starts on 14Jan2020 at 18: 2:58
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 80 processors
MPI processes distributed on 4 nodes
R & G space division: proc/nbgrp/npool/nimage = 80
Reading data from directory:
./tmp/mm.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
============================================================
| pseudopotential report for atomic species: 1 |
| pseudo potential version 7 3 6 |
------------------------------------------------------------
| Fe PBE exchange-corr |
| z = 26. zv( 1) = 16. exfact = 5.00000 |
| ifpcor = 1 atomic energy =-251.86036 Ry |
| index orbital occupation energy |
| 1 300 2.00 -8.02 |
| 2 310 6.00 -5.51 |
| 3 320 5.00 -1.58 |
| 4 400 2.00 -1.03 |
| 5 410 0.00 -0.62 |
| rinner = 1.2000 1.2000 1.2000 1.2000 1.2000 |
| new generation scheme: |
| nbeta = 6 kkbeta = 607 rcloc = 1.7000 |
| ibeta l epsilon rcut |
| 1 0 -8.02 1.55 |
| 2 0 -1.03 1.55 |
| 3 1 -5.51 1.60 |
| 4 1 -0.62 1.60 |
| 5 2 -1.58 1.70 |
| 6 2 -0.90 1.70 |
============================================================
============================================================
| pseudopotential report for atomic species: 2 |
| pseudo potential version 7 3 6 |
------------------------------------------------------------
| Fe PBE exchange-corr |
| z = 26. zv( 2) = 16. exfact = 5.00000 |
| ifpcor = 1 atomic energy =-251.86036 Ry |
| index orbital occupation energy |
| 1 300 2.00 -8.02 |
| 2 310 6.00 -5.51 |
| 3 320 5.00 -1.58 |
| 4 400 2.00 -1.03 |
| 5 410 0.00 -0.62 |
| rinner = 1.2000 1.2000 1.2000 1.2000 1.2000 |
| new generation scheme: |
| nbeta = 6 kkbeta = 607 rcloc = 1.7000 |
| ibeta l epsilon rcut |
| 1 0 -8.02 1.55 |
| 2 0 -1.03 1.55 |
| 3 1 -5.51 1.60 |
| 4 1 -0.62 1.60 |
| 5 2 -1.58 1.70 |
| 6 2 -0.90 1.70 |
============================================================
============================================================
| pseudopotential report for atomic species: 3 |
| pseudo potential version 7 3 6 |
------------------------------------------------------------
| oxygen PBE exchange-corr |
| z = 8. zv( 3) = 6. exfact = 5.00000 |
| ifpcor = 0 atomic energy = -31.59539 Ry |
| index orbital occupation energy |
| 1 200 2.00 -1.76 |
| 2 210 4.00 -0.66 |
| rinner = 1.0000 1.0000 1.0000 |
| new generation scheme: |
| nbeta = 4 kkbeta = 507 rcloc = 1.0000 |
| ibeta l epsilon rcut |
| 1 0 -1.76 1.30 |
| 2 0 -0.20 1.30 |
| 3 1 -0.80 1.30 |
| 4 1 0.20 1.30 |
============================================================
============================================================
| pseudopotential report for atomic species: 4 |
| pseudo potential version 7 3 6 |
------------------------------------------------------------
| hydrogen PBE exchange-corr |
| z = 1. zv( 4) = 1. exfact = 5.00000 |
| ifpcor = 0 atomic energy = -0.91774 Ry |
| index orbital occupation energy |
| 1 100 1.00 -0.48 |
| rinner = 0.6000 |
| new generation scheme: |
| nbeta = 2 kkbeta = 371 rcloc = 0.8000 |
| ibeta l epsilon rcut |
| 1 0 -0.48 0.80 |
| 2 0 0.50 0.80 |
============================================================
============================================================
| pseudopotential report for atomic species: 5 |
| pseudo potential version 7 3 6 |
------------------------------------------------------------
| arsenic ( 4elec) PBE exchange-corr |
| z = 33. zv( 5) = 5. exfact = 5.00000 |
| ifpcor = 0 atomic energy = -12.29522 Ry |
| index orbital occupation energy |
| 1 400 2.00 -1.07 |
| 2 410 3.00 -0.38 |
| rinner = 1.5000 1.5000 1.5000 |
| new generation scheme: |
| nbeta = 4 kkbeta = 623 rcloc = 1.6000 |
| ibeta l epsilon rcut |
| 1 0 -1.07 1.60 |
| 2 0 -0.38 1.60 |
| 3 1 -0.38 1.60 |
| 4 1 0.50 1.60 |
============================================================
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 190 95 23 22945 8111 1009
Max 192 96 24 22953 8120 1018
Sum 15263 7633 1911 1835923 649151 81069
Generating pointlists ...
new r_m : 0.0636 (alat units) 1.4813 (a.u.) for type 1
new r_m : 0.0614 (alat units) 1.4304 (a.u.) for type 2
new r_m : 0.0326 (alat units) 0.7589 (a.u.) for type 3
new r_m : 0.0326 (alat units) 0.7589 (a.u.) for type 4
new r_m : 0.0548 (alat units) 1.2767 (a.u.) for type 5
Check: negative/imaginary core charge= -0.000008 0.000000
negative rho (up, down): 6.235E-03 6.252E-03
Calculation of q = 0.0000000 0.0000000 0.0000000
ir calculation for HAsO4 adsorbed on goethite 110 in mm
bravais-lattice index = 8
lattice parameter (alat) = 23.2812 a.u.
unit-cell volume = 13589.8279 (a.u.)^3
number of atoms/cell = 92
number of atomic types = 5
kinetic-energy cut-off = 50.0000 Ry
charge density cut-off = 400.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 23.28124 celldm(2)= 0.88453 celldm(3)= 1.21754
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( 0.0000 0.8845 0.0000 )
a(3) = ( 0.0000 0.0000 1.2175 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0000 0.0000 0.0000 )
b(2) = ( 0.0000 1.1305 0.0000 )
b(3) = ( 0.0000 0.0000 0.8213 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 H 1.0079 tau( 1) = ( 0.06436 0.62029 0.41594 )
2 H 1.0079 tau( 2) = ( 0.18715 0.28677 0.36411 )
3 H 1.0079 tau( 3) = ( 0.18795 0.58391 0.09189 )
4 H 1.0079 tau( 4) = ( 0.06046 0.03124 0.14079 )
5 H 1.0079 tau( 5) = ( 0.10054 0.40972 0.45157 )
6 H 1.0079 tau( 6) = ( 0.13758 0.79180 0.05124 )
7 H 1.0079 tau( 7) = ( 0.06142 0.12756 0.46110 )
8 H 1.0079 tau( 8) = ( 0.18177 0.18548 0.04746 )
9 H 1.0079 tau( 9) = ( 0.34641 0.60474 0.41196 )
10 H 1.0079 tau( 10) = ( 0.43611 0.28580 0.35823 )
11 H 1.0079 tau( 11) = ( 0.43972 0.59631 0.07943 )
12 H 1.0079 tau( 12) = ( 0.30829 0.02783 0.13966 )
13 H 1.0079 tau( 13) = ( 0.38123 0.78995 0.04893 )
14 H 1.0079 tau( 14) = ( 0.31337 0.12653 0.46198 )
15 H 1.0079 tau( 15) = ( 0.43692 0.19118 0.03947 )
16 H 1.0079 tau( 16) = ( 0.52692 0.60889 0.41104 )
17 H 1.0079 tau( 17) = ( 0.68706 0.28773 0.36408 )
18 H 1.0079 tau( 18) = ( 0.68740 0.58128 0.09399 )
19 H 1.0079 tau( 19) = ( 0.56215 0.02797 0.13918 )
20 H 1.0079 tau( 20) = ( 0.64593 0.41211 0.48849 )
21 H 1.0079 tau( 21) = ( 0.63747 0.78911 0.05042 )
22 H 1.0079 tau( 22) = ( 0.56035 0.12717 0.46146 )
23 H 1.0079 tau( 23) = ( 0.69065 0.18523 0.04807 )
24 H 1.0079 tau( 24) = ( 0.81062 0.62047 0.41643 )
25 H 1.0079 tau( 25) = ( 0.93658 0.28936 0.36438 )
26 H 1.0079 tau( 26) = ( 0.93780 0.58499 0.09093 )
27 H 1.0079 tau( 27) = ( 0.81162 0.03132 0.14047 )
28 H 1.0079 tau( 28) = ( 0.85591 0.40930 0.44926 )
29 H 1.0079 tau( 29) = ( 0.88684 0.79160 0.04960 )
30 H 1.0079 tau( 30) = ( 0.81059 0.12853 0.46021 )
31 H 1.0079 tau( 31) = ( 0.93634 0.19522 0.04457 )
32 H 1.0079 tau( 32) = ( 0.26663 0.41096 0.53587 )
33 O 15.9994 tau( 33) = ( 0.06162 0.41040 0.22717 )
34 O 15.9994 tau( 34) = ( 0.06265 0.59711 0.34033 )
35 O 15.9994 tau( 35) = ( 0.18416 0.25621 0.08333 )
36 O 15.9994 tau( 36) = ( 0.17723 0.40905 0.42848 )
37 O 15.9994 tau( 37) = ( 0.18676 0.23031 0.30483 )
38 O 15.9994 tau( 38) = ( 0.18630 0.79543 0.27990 )
39 O 15.9994 tau( 39) = ( 0.18442 0.60724 0.16732 )
40 O 15.9994 tau( 40) = ( 0.06309 0.79375 0.08036 )
41 O 15.9994 tau( 41) = ( 0.06136 0.06047 0.41883 )
42 O 15.9994 tau( 42) = ( 0.06065 0.08971 0.19852 )
43 O 15.9994 tau( 43) = ( 0.30744 0.40748 0.21720 )
44 O 15.9994 tau( 44) = ( 0.31461 0.59432 0.33543 )
45 O 15.9994 tau( 45) = ( 0.43628 0.25850 0.08136 )
46 O 15.9994 tau( 46) = ( 0.43417 0.40485 0.40412 )
47 O 15.9994 tau( 47) = ( 0.43618 0.22801 0.29954 )
48 O 15.9994 tau( 48) = ( 0.43694 0.79496 0.27799 )
49 O 15.9994 tau( 49) = ( 0.43604 0.60891 0.15737 )
50 O 15.9994 tau( 50) = ( 0.30842 0.79225 0.08144 )
51 O 15.9994 tau( 51) = ( 0.31209 0.06121 0.41703 )
52 O 15.9994 tau( 52) = ( 0.30965 0.08774 0.19636 )
53 O 15.9994 tau( 53) = ( 0.56457 0.40821 0.21721 )
54 O 15.9994 tau( 54) = ( 0.55915 0.59498 0.33666 )
55 O 15.9994 tau( 55) = ( 0.68839 0.25643 0.08302 )
56 O 15.9994 tau( 56) = ( 0.69878 0.40675 0.42565 )
57 O 15.9994 tau( 57) = ( 0.68609 0.23064 0.30452 )
58 O 15.9994 tau( 58) = ( 0.68753 0.79602 0.27906 )
59 O 15.9994 tau( 59) = ( 0.68705 0.60739 0.16859 )
60 O 15.9994 tau( 60) = ( 0.56361 0.79152 0.08070 )
61 O 15.9994 tau( 61) = ( 0.56108 0.06171 0.41665 )
62 O 15.9994 tau( 62) = ( 0.56228 0.08780 0.19589 )
63 O 15.9994 tau( 63) = ( 0.81069 0.41113 0.22559 )
64 O 15.9994 tau( 64) = ( 0.81245 0.59824 0.34054 )
65 O 15.9994 tau( 65) = ( 0.93651 0.26281 0.08603 )
66 O 15.9994 tau( 66) = ( 0.93271 0.40961 0.42437 )
67 O 15.9994 tau( 67) = ( 0.93660 0.23110 0.30609 )
68 O 15.9994 tau( 68) = ( 0.93704 0.79565 0.27943 )
69 O 15.9994 tau( 69) = ( 0.93604 0.60800 0.16652 )
70 O 15.9994 tau( 70) = ( 0.81310 0.79390 0.08021 )
71 O 15.9994 tau( 71) = ( 0.81130 0.06109 0.41847 )
72 O 15.9994 tau( 72) = ( 0.81197 0.08990 0.19809 )
73 O 15.9994 tau( 73) = ( 0.55240 0.41519 0.59255 )
74 O 15.9994 tau( 74) = ( 0.32532 0.40821 0.59338 )
75 O 15.9994 tau( 75) = ( 0.43050 0.59358 0.51270 )
76 Fe 55.8450 tau( 76) = ( 0.06031 0.71803 0.21928 )
77 Fe1 55.8450 tau( 77) = ( 0.18659 0.05671 0.31172 )
78 Fe 55.8450 tau( 78) = ( 0.19062 0.48714 0.29034 )
79 Fe1 55.8450 tau( 79) = ( 0.06117 0.26498 0.19396 )
80 Fe 55.8450 tau( 80) = ( 0.31001 0.71610 0.22212 )
81 Fe1 55.8450 tau( 81) = ( 0.43655 0.05642 0.30945 )
82 Fe 55.8450 tau( 82) = ( 0.43731 0.48413 0.26898 )
83 Fe1 55.8450 tau( 83) = ( 0.31057 0.26101 0.18861 )
84 Fe 55.8450 tau( 84) = ( 0.56075 0.71620 0.22097 )
85 Fe1 55.8450 tau( 85) = ( 0.68621 0.05732 0.31085 )
86 Fe 55.8450 tau( 86) = ( 0.68513 0.48635 0.29424 )
87 Fe1 55.8450 tau( 87) = ( 0.56247 0.26197 0.18901 )
88 Fe 55.8450 tau( 88) = ( 0.80988 0.71788 0.21910 )
89 Fe1 55.8450 tau( 89) = ( 0.93625 0.05710 0.31119 )
90 Fe 55.8450 tau( 90) = ( 0.93703 0.48645 0.28737 )
91 Fe1 55.8450 tau( 91) = ( 0.81126 0.26563 0.19370 )
92 As 74.9216 tau( 92) = ( 0.44208 0.45967 0.53319 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
2 Sym.Ops. (with q -> -q+G )
G cutoff = 5491.7702 ( 22953 G-vectors) FFT grid: (150,135,192)
G cutoff = 2745.8851 ( 8120 G-vectors) smooth grid: (108, 96,128)
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
PseudoPot. # 1 for Fe read from file:
../pseudo/uspp/026-Fe-pbe.van
MD5 check sum: 4c54934611f1f674cea7aa2b83d17af9
Pseudo is Ultrasoft + core correction, Zval = 16.0
Generated by Vanderbilt code, v. 7.3.6
Using radial grid of 861 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200
1.200 1.200
PseudoPot. # 2 for Fe read from file:
../pseudo/uspp/026-Fe-pbe.van
MD5 check sum: 4c54934611f1f674cea7aa2b83d17af9
Pseudo is Ultrasoft + core correction, Zval = 16.0
Generated by Vanderbilt code, v. 7.3.6
Using radial grid of 861 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200
1.200 1.200
PseudoPot. # 3 for ox read from file:
../pseudo/uspp/008-O-pbe.van
MD5 check sum: 1f28c3380a51166bda98f070363088fb
Pseudo is Ultrasoft, Zval = 6.0
Generated by Vanderbilt code, v. 7.3.6
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
PseudoPot. # 4 for hy read from file:
../pseudo/uspp/001-H-pbe.van
MD5 check sum: 2a3eff444aab98122719985ccb2feeea
Pseudo is Ultrasoft, Zval = 1.0
Generated by Vanderbilt code, v. 7.3.6
Using radial grid of 615 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 6 coefficients, rinner = 0.600
PseudoPot. # 5 for ar read from file:
../pseudo/uspp/033-As-pbe.van
MD5 check sum: cadbed46f81c25d0eb6db40a23dece49
Pseudo is Ultrasoft, Zval = 5.0
Generated by Vanderbilt code, v. 7.3.6
Using radial grid of 875 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 1.500 1.500 1.500
Mode symmetry, C_1 (1) point group:
k=gamma and q=gamma tricks are used
Atomic displacements:
There are 276 irreducible representations
Representation 1 1 modes - Calculated using asr
Representation 2 1 modes - Calculated using asr
Representation 3 1 modes - Calculated using asr
Representation 4 1 modes -A To be done
Representation 5 1 modes -A To be done
Representation 6 1 modes -A To be done
Representation 7 1 modes -A To be done
Representation 8 1 modes -A To be done
Representation 9 1 modes -A To be done
Representation 10 1 modes -A To be done
Representation 11 1 modes -A To be done
Representation 12 1 modes -A To be done
Representation 13 1 modes -A To be done
Representation 14 1 modes -A To be done
Representation 15 1 modes -A To be done
Representation 16 1 modes -A To be done
Representation 17 1 modes -A To be done
Representation 18 1 modes -A To be done
Representation 19 1 modes -A To be done
Representation 20 1 modes -A To be done
Representation 21 1 modes -A To be done
Representation 22 1 modes -A To be done
Representation 23 1 modes -A To be done
Representation 24 1 modes -A To be done
Representation 25 1 modes -A To be done
Representation 26 1 modes -A To be done
Representation 27 1 modes -A To be done
Representation 28 1 modes -A To be done
Representation 29 1 modes -A To be done
Representation 30 1 modes -A To be done
Representation 31 1 modes -A To be done
Representation 32 1 modes -A To be done
Representation 33 1 modes -A To be done
Representation 34 1 modes -A To be done
Representation 35 1 modes -A To be done
Representation 36 1 modes -A To be done
Representation 37 1 modes -A To be done
Representation 38 1 modes -A To be done
Representation 39 1 modes -A To be done
Representation 40 1 modes -A To be done
Representation 41 1 modes -A To be done
Representation 42 1 modes -A To be done
Representation 43 1 modes -A To be done
Representation 44 1 modes -A To be done
Representation 45 1 modes -A To be done
Representation 46 1 modes -A To be done
Representation 47 1 modes -A To be done
Representation 48 1 modes -A To be done
Representation 49 1 modes -A To be done
Representation 50 1 modes -A To be done
Representation 51 1 modes -A To be done
Representation 52 1 modes -A To be done
Representation 53 1 modes -A To be done
Representation 54 1 modes -A To be done
Representation 55 1 modes -A To be done
Representation 56 1 modes -A To be done
Representation 57 1 modes -A To be done
Representation 58 1 modes -A To be done
Representation 59 1 modes -A To be done
Representation 60 1 modes -A To be done
Representation 61 1 modes -A To be done
Representation 62 1 modes -A To be done
Representation 63 1 modes -A To be done
Representation 64 1 modes -A To be done
Representation 65 1 modes -A To be done
Representation 66 1 modes -A To be done
Representation 67 1 modes -A To be done
Representation 68 1 modes -A To be done
Representation 69 1 modes -A To be done
Representation 70 1 modes -A To be done
Representation 71 1 modes -A To be done
Representation 72 1 modes -A To be done
Representation 73 1 modes -A To be done
Representation 74 1 modes -A To be done
Representation 75 1 modes -A To be done
Representation 76 1 modes -A To be done
Representation 77 1 modes -A To be done
Representation 78 1 modes -A To be done
Representation 79 1 modes -A To be done
Representation 80 1 modes -A To be done
Representation 81 1 modes -A To be done
Representation 82 1 modes -A To be done
Representation 83 1 modes -A To be done
Representation 84 1 modes -A To be done
Representation 85 1 modes -A To be done
Representation 86 1 modes -A To be done
Representation 87 1 modes -A To be done
Representation 88 1 modes -A To be done
Representation 89 1 modes -A To be done
Representation 90 1 modes -A To be done
Representation 91 1 modes -A To be done
Representation 92 1 modes -A To be done
Representation 93 1 modes -A To be done
Representation 94 1 modes -A To be done
Representation 95 1 modes -A To be done
Representation 96 1 modes -A To be done
Representation 97 1 modes -A To be done
Representation 98 1 modes -A To be done
Representation 99 1 modes -A To be done
Representation 100 1 modes -A To be done
Representation 101 1 modes -A To be done
Representation 102 1 modes -A To be done
Representation 103 1 modes -A To be done
Representation 104 1 modes -A To be done
Representation 105 1 modes -A To be done
Representation 106 1 modes -A To be done
Representation 107 1 modes -A To be done
Representation 108 1 modes -A To be done
Representation 109 1 modes -A To be done
Representation 110 1 modes -A To be done
Representation 111 1 modes -A To be done
Representation 112 1 modes -A To be done
Representation 113 1 modes -A To be done
Representation 114 1 modes -A To be done
Representation 115 1 modes -A To be done
Representation 116 1 modes -A To be done
Representation 117 1 modes -A To be done
Representation 118 1 modes -A To be done
Representation 119 1 modes -A To be done
Representation 120 1 modes -A To be done
Representation 121 1 modes -A To be done
Representation 122 1 modes -A To be done
Representation 123 1 modes -A To be done
Representation 124 1 modes -A To be done
Representation 125 1 modes -A To be done
Representation 126 1 modes -A To be done
Representation 127 1 modes -A To be done
Representation 128 1 modes -A To be done
Representation 129 1 modes -A To be done
Representation 130 1 modes -A To be done
Representation 131 1 modes -A To be done
Representation 132 1 modes -A To be done
Representation 133 1 modes -A To be done
Representation 134 1 modes -A To be done
Representation 135 1 modes -A To be done
Representation 136 1 modes -A To be done
Representation 137 1 modes -A To be done
Representation 138 1 modes -A To be done
Representation 139 1 modes -A To be done
Representation 140 1 modes -A To be done
Representation 141 1 modes -A To be done
Representation 142 1 modes -A To be done
Representation 143 1 modes -A To be done
Representation 144 1 modes -A To be done
Representation 145 1 modes -A To be done
Representation 146 1 modes -A To be done
Representation 147 1 modes -A To be done
Representation 148 1 modes -A To be done
Representation 149 1 modes -A To be done
Representation 150 1 modes -A To be done
Representation 151 1 modes -A To be done
Representation 152 1 modes -A To be done
Representation 153 1 modes -A To be done
Representation 154 1 modes -A To be done
Representation 155 1 modes -A To be done
Representation 156 1 modes -A To be done
Representation 157 1 modes -A To be done
Representation 158 1 modes -A To be done
Representation 159 1 modes -A To be done
Representation 160 1 modes -A To be done
Representation 161 1 modes -A To be done
Representation 162 1 modes -A To be done
Representation 163 1 modes -A To be done
Representation 164 1 modes -A To be done
Representation 165 1 modes -A To be done
Representation 166 1 modes -A To be done
Representation 167 1 modes -A To be done
Representation 168 1 modes -A To be done
Representation 169 1 modes -A To be done
Representation 170 1 modes -A To be done
Representation 171 1 modes -A To be done
Representation 172 1 modes -A To be done
Representation 173 1 modes -A To be done
Representation 174 1 modes -A To be done
Representation 175 1 modes -A To be done
Representation 176 1 modes -A To be done
Representation 177 1 modes -A To be done
Representation 178 1 modes -A To be done
Representation 179 1 modes -A To be done
Representation 180 1 modes -A To be done
Representation 181 1 modes -A To be done
Representation 182 1 modes -A To be done
Representation 183 1 modes -A To be done
Representation 184 1 modes -A To be done
Representation 185 1 modes -A To be done
Representation 186 1 modes -A To be done
Representation 187 1 modes -A To be done
Representation 188 1 modes -A To be done
Representation 189 1 modes -A To be done
Representation 190 1 modes -A To be done
Representation 191 1 modes -A To be done
Representation 192 1 modes -A To be done
Representation 193 1 modes -A To be done
Representation 194 1 modes -A To be done
Representation 195 1 modes -A To be done
Representation 196 1 modes -A To be done
Representation 197 1 modes -A To be done
Representation 198 1 modes -A To be done
Representation 199 1 modes -A To be done
Representation 200 1 modes -A To be done
Representation 201 1 modes -A To be done
Representation 202 1 modes -A To be done
Representation 203 1 modes -A To be done
Representation 204 1 modes -A To be done
Representation 205 1 modes -A To be done
Representation 206 1 modes -A To be done
Representation 207 1 modes -A To be done
Representation 208 1 modes -A To be done
Representation 209 1 modes -A To be done
Representation 210 1 modes -A To be done
Representation 211 1 modes -A To be done
Representation 212 1 modes -A To be done
Representation 213 1 modes -A To be done
Representation 214 1 modes -A To be done
Representation 215 1 modes -A To be done
Representation 216 1 modes -A To be done
Representation 217 1 modes -A To be done
Representation 218 1 modes -A To be done
Representation 219 1 modes -A To be done
Representation 220 1 modes -A To be done
Representation 221 1 modes -A To be done
Representation 222 1 modes -A To be done
Representation 223 1 modes -A To be done
Representation 224 1 modes -A To be done
Representation 225 1 modes -A To be done
Representation 226 1 modes -A To be done
Representation 227 1 modes -A To be done
Representation 228 1 modes -A To be done
Representation 229 1 modes -A To be done
Representation 230 1 modes -A To be done
Representation 231 1 modes -A To be done
Representation 232 1 modes -A To be done
Representation 233 1 modes -A To be done
Representation 234 1 modes -A To be done
Representation 235 1 modes -A To be done
Representation 236 1 modes -A To be done
Representation 237 1 modes -A To be done
Representation 238 1 modes -A To be done
Representation 239 1 modes -A To be done
Representation 240 1 modes -A To be done
Representation 241 1 modes -A To be done
Representation 242 1 modes -A To be done
Representation 243 1 modes -A To be done
Representation 244 1 modes -A To be done
Representation 245 1 modes -A To be done
Representation 246 1 modes -A To be done
Representation 247 1 modes -A To be done
Representation 248 1 modes -A To be done
Representation 249 1 modes -A To be done
Representation 250 1 modes -A To be done
Representation 251 1 modes -A To be done
Representation 252 1 modes -A To be done
Representation 253 1 modes -A To be done
Representation 254 1 modes -A To be done
Representation 255 1 modes -A To be done
Representation 256 1 modes -A To be done
Representation 257 1 modes -A To be done
Representation 258 1 modes -A To be done
Representation 259 1 modes -A To be done
Representation 260 1 modes -A To be done
Representation 261 1 modes -A To be done
Representation 262 1 modes -A To be done
Representation 263 1 modes -A To be done
Representation 264 1 modes -A To be done
Representation 265 1 modes -A To be done
Representation 266 1 modes -A To be done
Representation 267 1 modes -A To be done
Representation 268 1 modes -A To be done
Representation 269 1 modes -A To be done
Representation 270 1 modes -A To be done
Representation 271 1 modes -A To be done
Representation 272 1 modes -A To be done
Representation 273 1 modes -A To be done
Representation 274 1 modes -A To be done
Representation 275 1 modes -A To be done
Representation 276 1 modes -A To be done
Alpha used in Ewald sum = 2.8000
-------------------------------------------------
Parameters for Dispersion (Grimme-D2) Correction:
-------------------------------------------------
atom VdW radius C_6
Fe 2.952 374.666
Fe1 2.952 374.666
O 2.536 24.284
H 1.892 4.857
As 3.326 567.896
negative rho (up, down): 6.235E-03 6.252E-03
PHONON : 22m30.28s CPU 30m54.17s WALL
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 1882.0 secs av.it.: 2.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.461E-11
iter # 2 total cpu time : 1940.5 secs av.it.: 31.0
thresh= 5.883E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.801E-10
iter # 3 total cpu time : 1996.3 secs av.it.: 29.0
thresh= 1.342E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.319E-10
iter # 4 total cpu time : 2049.4 secs av.it.: 27.5
thresh= 1.148E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.520E-11
iter # 5 total cpu time : 2103.1 secs av.it.: 28.0
thresh= 5.020E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.078E-12
iter # 6 total cpu time : 2160.5 secs av.it.: 30.0
thresh= 1.442E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.559E-13
End of self-consistent calculation
ik 1 ibnd 0 linter: root not converged 1.605E-09
ik 1 ibnd 0 linter: root not converged 2.201E-09
ik 1 ibnd 0 linter: root not converged 3.381E-09
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 2631.3 secs av.it.: 4.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.368E-10
iter # 2 total cpu time : 2692.2 secs av.it.: 32.0
thresh= 1.170E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.287E-09
iter # 3 total cpu time : 2743.3 secs av.it.: 26.5
thresh= 7.271E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.829E-10
iter # 4 total cpu time : 2796.1 secs av.it.: 28.0
thresh= 2.198E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.361E-11
iter # 5 total cpu time : 2849.9 secs av.it.: 28.0
thresh= 8.580E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.860E-12
iter # 6 total cpu time : 2906.0 secs av.it.: 30.0
thresh= 2.619E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.070E-12
iter # 7 total cpu time : 2961.8 secs av.it.: 29.5
thresh= 2.252E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.369E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 3010.3 secs av.it.: 4.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.375E-11
iter # 2 total cpu time : 3070.2 secs av.it.: 32.0
thresh= 9.682E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.314E-09
iter # 3 total cpu time : 3123.1 secs av.it.: 27.5
thresh= 3.626E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.624E-10
iter # 4 total cpu time : 3174.5 secs av.it.: 27.0
thresh= 2.574E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.651E-11
iter # 5 total cpu time : 3229.4 secs av.it.: 29.0
thresh= 6.820E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.903E-11
iter # 6 total cpu time : 3283.9 secs av.it.: 28.5
thresh= 4.362E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.038E-12
iter # 7 total cpu time : 3338.9 secs av.it.: 29.0
thresh= 2.653E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.918E-12
iter # 8 total cpu time : 3395.8 secs av.it.: 30.0
thresh= 1.385E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.654E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 7 mode # 7
Self-consistent Calculation
iter # 1 total cpu time : 3442.3 secs av.it.: 2.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.009E-11
iter # 2 total cpu time : 3500.5 secs av.it.: 31.0
thresh= 5.486E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.759E-10
iter # 3 total cpu time : 3554.4 secs av.it.: 28.5
thresh= 1.661E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.486E-10
iter # 4 total cpu time : 3606.3 secs av.it.: 27.0
thresh= 1.219E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.559E-11
iter # 5 total cpu time : 3660.1 secs av.it.: 28.5
thresh= 5.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.306E-12
iter # 6 total cpu time : 3715.3 secs av.it.: 29.0
thresh= 1.818E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.162E-12
iter # 7 total cpu time : 3772.4 secs av.it.: 29.5
thresh= 1.078E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.003E-13
End of self-consistent calculation
Convergence has been achieved
…………………………….
Representation # 97 mode # 97
Self-consistent Calculation
iter # 1 total cpu time : 40660.2 secs av.it.: 8.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.055E-08
iter # 2 total cpu time : 40721.2 secs av.it.: 31.5
thresh= 1.027E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.886E-07
iter # 3 total cpu time : 40774.5 secs av.it.: 27.5
thresh= 4.342E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.941E-08
iter # 4 total cpu time : 40827.8 secs av.it.: 27.5
thresh= 1.393E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.831E-09
iter # 5 total cpu time : 40884.6 secs av.it.: 29.5
thresh= 5.320E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.219E-09
iter # 6 total cpu time : 40939.1 secs av.it.: 28.0
thresh= 4.710E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.328E-10
iter # 7 total cpu time : 40992.2 secs av.it.: 27.5
thresh= 3.054E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.858E-10
iter # 8 total cpu time : 41047.8 secs av.it.: 29.5
thresh= 1.691E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.592E-10
iter # 9 total cpu time : 41105.1 secs av.it.: 30.5
thresh= 1.262E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.451E-10
iter # 10 total cpu time : 41159.7 secs av.it.: 28.5
thresh= 2.335E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.642E-10
iter # 11 total cpu time : 41213.3 secs av.it.: 28.0
thresh= 1.625E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.868E-11
iter # 12 total cpu time : 41271.0 secs av.it.: 31.0
thresh= 4.322E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.376E-10
iter # 13 total cpu time : 41324.2 secs av.it.: 28.0
thresh= 1.173E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.773E-11
iter # 14 total cpu time : 41377.9 secs av.it.: 28.0
thresh= 8.817E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.392E-11
iter # 15 total cpu time : 41432.1 secs av.it.: 28.5
thresh= 6.627E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.674E-12
iter # 16 total cpu time : 41488.0 secs av.it.: 29.5
thresh= 2.162E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.003E-11
iter # 17 total cpu time : 41545.4 secs av.it.: 30.5
thresh= 3.168E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.674E-11
iter # 18 total cpu time : 41599.2 secs av.it.: 28.5
thresh= 6.062E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.479E-12
iter # 19 total cpu time : 41652.2 secs av.it.: 28.0
thresh= 1.865E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.328E-12
iter # 20 total cpu time : 41707.7 secs av.it.: 29.5
thresh= 1.526E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.029E-12
iter # 21 total cpu time : 41764.8 secs av.it.: 30.0
thresh= 1.740E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.790E-12
iter # 22 total cpu time : 41819.8 secs av.it.: 29.0
thresh= 2.406E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.124E-12
iter # 23 total cpu time : 41872.3 secs av.it.: 27.5
thresh= 2.264E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.586E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 98 mode # 98
Self-consistent Calculation
iter # 1 total cpu time : 41930.2 secs av.it.: 9.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.041E-08
iter # 2 total cpu time : 41990.8 secs av.it.: 32.5
thresh= 1.429E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.169E-06
iter # 3 total cpu time : 42041.2 secs av.it.: 26.0
thresh= 1.081E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.999E-08
iter # 4 total cpu time : 42094.0 secs av.it.: 28.0
thresh= 1.732E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.594E-09
iter # 5 total cpu time : 42148.0 secs av.it.: 28.0
thresh= 9.270E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.303E-09
iter # 6 total cpu time : 42202.7 secs av.it.: 29.0
thresh= 4.799E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.494E-10
iter # 7 total cpu time : 42256.8 secs av.it.: 28.5
thresh= 3.081E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.346E-10
iter # 8 total cpu time : 42311.9 secs av.it.: 29.0
thresh= 1.829E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.713E-11
iter # 9 total cpu time : 42370.3 secs av.it.: 31.0
thresh= 9.334E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.800E-10
iter # 10 total cpu time : 42427.0 secs av.it.: 29.5
thresh= 1.673E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.893E-10
iter # 11 total cpu time : 42479.7 secs av.it.: 27.5
thresh= 2.212E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.281E-11
iter # 12 total cpu time : 42536.1 secs av.it.: 30.0
thresh= 4.776E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.318E-11
iter # 13 total cpu time : 42591.7 secs av.it.: 29.5
thresh= 7.292E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.797E-11
iter # 14 total cpu time : 42648.7 secs av.it.: 30.0
thresh= 8.244E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.920E-10
iter # 15 total cpu time : 42701.9 secs av.it.: 28.0
thresh= 1.386E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.350E-11
iter # 16 total cpu time : 42755.1 secs av.it.: 28.0
thresh= 7.315E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.088E-11
iter # 17 total cpu time : 42814.5 secs av.it.: 32.0
thresh= 3.298E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.462E-10
iter # 18 total cpu time : 42868.4 secs av.it.: 28.5
thresh= 1.209E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.701E-11
iter # 19 total cpu time : 42922.5 secs av.it.: 28.5
thresh= 8.186E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.797E-11
iter # 20 total cpu time : 42976.6 secs av.it.: 28.5
thresh= 6.162E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.685E-11
iter # 21 total cpu time : 43032.4 secs av.it.: 29.0
thresh= 4.104E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.788E-11
iter # 22 total cpu time : 43091.0 secs av.it.: 31.0
thresh= 5.280E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.479E-10
iter # 23 total cpu time : 43143.4 secs av.it.: 27.5
thresh= 1.574E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.090E-11
iter # 24 total cpu time : 43199.7 secs av.it.: 30.0
thresh= 3.302E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.010E-11
iter # 25 total cpu time : 43255.0 secs av.it.: 29.0
thresh= 4.483E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.839E-11
iter # 26 total cpu time : 43311.0 secs av.it.: 30.0
thresh= 6.196E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.228E-11
iter # 27 total cpu time : 43365.2 secs av.it.: 28.5
thresh= 9.606E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.726E-11
iter # 28 total cpu time : 43417.7 secs av.it.: 27.5
thresh= 7.567E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.734E-12
iter # 29 total cpu time : 43477.3 secs av.it.: 31.5
thresh= 2.595E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.506E-11
iter # 30 total cpu time : 43532.2 secs av.it.: 28.5
thresh= 8.663E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.210E-11
iter # 31 total cpu time : 43588.4 secs av.it.: 29.0
thresh= 5.666E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.258E-11
iter # 32 total cpu time : 43642.1 secs av.it.: 28.0
thresh= 6.525E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.228E-11
iter # 33 total cpu time : 43696.3 secs av.it.: 29.0
thresh= 3.505E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.264E-11
iter # 34 total cpu time : 43755.7 secs av.it.: 31.5
thresh= 3.555E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.805E-10
iter # 35 total cpu time : 43807.7 secs av.it.: 27.0
thresh= 1.343E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.435E-11
iter # 36 total cpu time : 43862.9 secs av.it.: 29.0
thresh= 3.788E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.305E-11
iter # 37 total cpu time : 43918.0 secs av.it.: 29.0
thresh= 3.612E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.430E-11
iter # 38 total cpu time : 43974.3 secs av.it.: 30.0
thresh= 4.930E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.586E-11
iter # 39 total cpu time : 44029.0 secs av.it.: 29.0
thresh= 7.474E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.758E-11
iter # 40 total cpu time : 44080.9 secs av.it.: 27.0
thresh= 9.878E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.379E-12
iter # 41 total cpu time : 44139.0 secs av.it.: 31.0
thresh= 2.895E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.437E-11
iter # 42 total cpu time : 44193.9 secs av.it.: 29.0
thresh= 7.373E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.270E-11
iter # 43 total cpu time : 44249.2 secs av.it.: 29.0
thresh= 6.535E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.972E-11
iter # 44 total cpu time : 44302.2 secs av.it.: 28.0
thresh= 9.472E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.099E-11
iter # 45 total cpu time : 44355.7 secs av.it.: 28.0
thresh= 4.582E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.088E-11
iter # 46 total cpu time : 44414.9 secs av.it.: 32.0
thresh= 3.298E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.987E-10
iter # 47 total cpu time : 44467.9 secs av.it.: 27.5
thresh= 1.410E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.191E-11
iter # 48 total cpu time : 44522.1 secs av.it.: 28.5
thresh= 5.649E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.969E-11
iter # 49 total cpu time : 44576.9 secs av.it.: 29.0
thresh= 4.438E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.383E-11
iter # 50 total cpu time : 44632.7 secs av.it.: 29.5
thresh= 4.881E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.721E-11
iter # 51 total cpu time : 44689.1 secs av.it.: 30.0
thresh= 6.871E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.358E-10
iter # 52 total cpu time : 44740.8 secs av.it.: 27.0
thresh= 1.535E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.486E-11
iter # 53 total cpu time : 44797.5 secs av.it.: 30.0
thresh= 3.855E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.260E-11
iter # 54 total cpu time : 44853.1 secs av.it.: 29.0
thresh= 7.252E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.206E-11
iter # 55 total cpu time : 44909.0 secs av.it.: 29.5
thresh= 7.878E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.575E-10
iter # 56 total cpu time : 44962.8 secs av.it.: 28.0
thresh= 1.255E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.453E-11
iter # 57 total cpu time : 45015.9 secs av.it.: 28.0
thresh= 8.033E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.711E-11
iter # 58 total cpu time : 45074.8 secs av.it.: 31.5
thresh= 4.136E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.668E-10
iter # 59 total cpu time : 45127.8 secs av.it.: 28.0
thresh= 1.633E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.024E-10
iter # 60 total cpu time : 45181.7 secs av.it.: 28.5
thresh= 1.012E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.160E-11
iter # 61 total cpu time : 45236.3 secs av.it.: 28.5
thresh= 7.848E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.115E-11
iter # 62 total cpu time : 45291.4 secs av.it.: 29.0
thresh= 6.415E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.392E-11
iter # 63 total cpu time : 45348.9 secs av.it.: 30.5
thresh= 7.343E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.092E-10
iter # 64 total cpu time : 45399.4 secs av.it.: 26.5
thresh= 2.663E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.556E-11
iter # 65 total cpu time : 45454.6 secs av.it.: 29.0
thresh= 6.750E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.114E-11
iter # 66 total cpu time : 45509.3 secs av.it.: 29.0
thresh= 9.008E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.030E-10
iter # 67 total cpu time : 45566.1 secs av.it.: 30.0
thresh= 1.015E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.603E-10
iter # 68 total cpu time : 45621.0 secs av.it.: 29.0
thresh= 1.613E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.036E-10
iter # 69 total cpu time : 45673.5 secs av.it.: 27.5
thresh= 1.742E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.896E-11
iter # 70 total cpu time : 45731.5 secs av.it.: 30.5
thresh= 6.997E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.664E-10
iter # 71 total cpu time : 45785.6 secs av.it.: 28.5
thresh= 2.160E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.603E-10
iter # 72 total cpu time : 45840.0 secs av.it.: 28.5
thresh= 1.898E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.079E-10
iter # 73 total cpu time : 45894.3 secs av.it.: 28.5
thresh= 1.755E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.382E-10
iter # 74 total cpu time : 45948.7 secs av.it.: 28.5
thresh= 1.176E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.449E-11
iter # 75 total cpu time : 46007.5 secs av.it.: 31.5
thresh= 9.720E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.962E-09
iter # 76 total cpu time : 46058.4 secs av.it.: 26.5
thresh= 4.430E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.470E-10
iter # 77 total cpu time : 46112.5 secs av.it.: 28.5
thresh= 1.572E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.331E-10
iter # 78 total cpu time : 46166.9 secs av.it.: 28.5
thresh= 1.527E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.177E-10
iter # 79 total cpu time : 46223.8 secs av.it.: 30.0
thresh= 1.475E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.977E-10
iter # 80 total cpu time : 46280.5 secs av.it.: 29.5
thresh= 2.231E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.803E-09
iter # 81 total cpu time : 46333.5 secs av.it.: 27.0
thresh= 4.247E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.981E-10
iter # 82 total cpu time : 46389.3 secs av.it.: 29.5
thresh= 1.408E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.793E-10
iter # 83 total cpu time : 46443.8 secs av.it.: 28.5
thresh= 2.965E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.028E-09
iter # 84 total cpu time : 46498.9 secs av.it.: 29.0
thresh= 3.206E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.611E-09
iter # 85 total cpu time : 46553.0 secs av.it.: 28.5
thresh= 4.013E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.266E-10
iter # 86 total cpu time : 46606.7 secs av.it.: 28.0
thresh= 2.875E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.853E-10
iter # 87 total cpu time : 46666.0 secs av.it.: 31.5
thresh= 1.689E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.909E-09
iter # 88 total cpu time : 46718.3 secs av.it.: 27.0
thresh= 7.007E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.824E-09
iter # 89 total cpu time : 46771.9 secs av.it.: 28.0
thresh= 4.271E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-09
iter # 90 total cpu time : 46826.3 secs av.it.: 28.0
thresh= 3.616E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.317E-10
iter # 91 total cpu time : 46882.0 secs av.it.: 29.5
thresh= 2.705E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.144E-09
iter # 92 total cpu time : 46939.1 secs av.it.: 30.5
thresh= 3.382E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.184E-08
iter # 93 total cpu time : 46991.4 secs av.it.: 27.0
thresh= 1.088E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.215E-09
iter # 94 total cpu time : 47045.7 secs av.it.: 28.5
thresh= 3.485E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.257E-09
iter # 95 total cpu time : 47100.0 secs av.it.: 28.5
thresh= 4.751E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.630E-09
iter # 96 total cpu time : 47155.4 secs av.it.: 29.0
thresh= 5.129E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.892E-09
iter # 97 total cpu time : 47210.1 secs av.it.: 29.0
thresh= 8.302E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.651E-09
iter # 98 total cpu time : 47263.7 secs av.it.: 28.0
thresh= 8.155E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.440E-09
iter # 99 total cpu time : 47321.2 secs av.it.: 31.0
thresh= 3.795E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-08
iter # 100 total cpu time : 47374.3 secs av.it.: 28.0
thresh= 1.110E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.214E-08
End of self-consistent calculation
No convergence has been achieved
PHONON : 11h28m CPU 28h13m WALL
9h
INITIALIZATION:
phq_setup : 1.16s CPU 1.19s WALL ( 1 calls)
phq_init : 1332.31s CPU 1369.54s WALL ( 1 calls)
phq_init : 1332.31s CPU 1369.54s WALL ( 1 calls)
set_drhoc : 1.36s CPU 1.37s WALL ( 3 calls)
init_vloc : 0.26s CPU 0.27s WALL ( 1 calls)
init_us_1 : 0.44s CPU 0.47s WALL ( 1 calls)
newd : 0.36s CPU 0.41s WALL ( 1 calls)
dvanqq : 392.84s CPU 392.86s WALL ( 1 calls)
drho : 855.49s CPU 890.60s WALL ( 1 calls)
cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 82.22s CPU 84.30s WALL ( 1 calls)
phqscf : 39975.42s CPU 45521.38s WALL ( 1 calls)
phqscf : 39975.42s CPU 45521.38s WALL ( 2 calls)
solve_linter : 38588.05s CPU 43874.79s WALL ( 95 calls)
drhodv : 122.96s CPU 135.91s WALL ( 94 calls)
add_zstar_ue : 383.02s CPU 441.34s WALL ( 94 calls)
add_zstar_us : 873.77s CPU 922.42s WALL ( 94 calls)
dynmat0 : 82.22s CPU 84.30s WALL ( 1 calls)
dynmat_us : 19.20s CPU 19.31s WALL ( 1 calls)
d2ionq : 28.19s CPU 28.18s WALL ( 1 calls)
dynmatcc : 17.76s CPU 17.78s WALL ( 1 calls)
dynmat_us : 19.20s CPU 19.31s WALL ( 1 calls)
addusdynmat : 0.04s CPU 0.05s WALL ( 1 calls)
phqscf : 39975.42s CPU 45521.38s WALL ( 3 calls)
solve_linter : 38588.05s CPU 43874.79s WALL ( 95 calls)
solve_linter : 38588.05s CPU 43874.79s WALL ( 95 calls)
dvqpsi_us : 1689.39s CPU 1705.79s WALL ( 190 calls)
ortho : 462.35s CPU 470.32s WALL ( 1674 calls)
cgsolve : 32892.09s CPU 36462.68s WALL ( 1674 calls)
incdrhoscf : 622.71s CPU 747.80s WALL ( 1668 calls)
addusddens : 1248.21s CPU 1274.30s WALL ( 1110 calls)
vpsifft : 474.28s CPU 598.47s WALL ( 1478 calls)
dv_of_drho : 119.55s CPU 140.11s WALL ( 834 calls)
mix_pot : 73.30s CPU 137.81s WALL ( 834 calls)
newdq : 863.11s CPU 868.56s WALL ( 834 calls)
adddvscf : 357.15s CPU 359.95s WALL ( 1478 calls)
drhodvus : 15.40s CPU 346.69s WALL ( 94 calls)
dvqpsi_us : 1689.39s CPU 1705.79s WALL ( 190 calls)
dvqpsi_us_on : 1630.26s CPU 1630.98s WALL ( 190 calls)
cgsolve : 32892.09s CPU 36462.68s WALL ( 1674 calls)
ch_psi : 31788.25s CPU 35341.53s WALL ( 138407 calls)
ch_psi : 31788.25s CPU 35341.53s WALL ( 138407 calls)
h_psi : 19434.97s CPU 22598.27s WALL ( 138407 calls)
last : 9569.44s CPU 9750.41s WALL ( 138407 calls)
h_psi : 19434.97s CPU 22598.27s WALL ( 138407 calls)
add_vuspsi : 2674.50s CPU 2755.29s WALL ( 138407 calls)
incdrhoscf : 622.71s CPU 747.80s WALL ( 1668 calls)
addusdbec : 160.76s CPU 165.07s WALL ( 2220 calls)
drhodvus : 15.40s CPU 346.69s WALL ( 94 calls)
General routines
calbec : 7922.44s CPU 7934.83s WALL ( 286004 calls)
fft : 278.84s CPU 322.33s WALL ( 53715 calls)
ffts : 53.42s CPU 60.43s WALL ( 30300 calls)
fftw : 13492.39s CPU 16844.63s WALL (26545274 calls)
davcio : 2.01s CPU 466.62s WALL ( 43348 calls)
write_rec : 10.95s CPU 1009.65s WALL ( 928 calls)
PHONON : 11h28m CPU 28h13m WALL
9h
This run was terminated on: 7:12:33 15Jan2020
祝
好运！
Best regards,
王少锋，Shaofeng Wang, Ph.D
中国科学院沈阳应用生态研究所，Institute of Applied Ecology, CAS
Email: wangshaofeng at iae.ac.cn<mailto:wangshaofeng at iae.ac.cn>; sf.wang at hotmail.com<mailto:sf.wang at hotmail.com>
Address: Wenhua Road 72, Shenyang
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