[Pw_forum] CuBTC open metal organic frameworks CONVERGENCE
Francesco Pelizza
francesco.pelizza at strath.ac.uk
Mon Jan 23 12:37:36 CET 2017
Hello dear community,
Here in strathclyde some colleagues are using QE to relax and than study
some MOF's.
The problem starts from the beginning, no convergence in the first SCF
cycle before a fixed cell relaxation.
We took care of spin polarized calculation, switched to non polarized
calculation and many other things, WFC from 50 to 80 Ry and RHO cutoffs
10 times the WFC, with gamma sampling and 3 x 3 x 3.
Also checked the smearing, degauss values, nothing seemed to make the
convergence better.
Here you can find some input files and output files.
We used ultrasoft pseudopotentials applying PBE and then vdW-DF functionals.
No success at all.
Please some of you have better experience of us in these systems to tell
us what we do wrong?
BW
Francesco Pelizza and Chris Campbell
Strathclyde University
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&control
prefix= 'CuBTC_1', calculation= 'relax', pseudo_dir= './PseudoUsPBE', outdir= './temp0', restart_mode= 'from_scratch', forc_conv_thr= 1.0d-3, disk_io= 'high', tstress= .true., tprnfor= .true., etot_conv_thr= 1.0d-4,
/
&system
ibrav= 14, celldm(1)= 35.2, celldm(2)= 1.0, celldm(3)= 1.0, celldm(4)= 0.5, celldm(5)= 0.5, celldm(6)= 0.5, nat= 156, ntyp= 4, ecutwfc= 50.0, ecutrho= 500.0, occupations= 'smearing', smearing= 'marzari-vanderbilt', degauss= 0.01, nspin= 2, starting_magnetization= 0, tot_magnetization= 0,
/
&electrons
conv_thr= 1.0d-8,
/
&ions
/
&cell
/
ATOMIC_SPECIES
C 12.0107 C.pbe-van_ak.UPF
H 1.00794 H.pbe-van_ak.UPF
O 15.9994 O.pbe-van_ak.UPF
Cu 63.5460 Cu.pbe-n-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
Cu 5.2730098900 3.0445835701 8.6115019001
Cu 4.0404346649 2.3325941242 6.5980255901
Cu 14.5868969473 6.9978707960 -0.0002774486
Cu 13.3541100241 9.1337753203 0.0002774542
Cu 10.5500360761 0.0000094856 0.0004783132
Cu 8.0772280165 0.0001894546 -0.0002853832
Cu 9.3134418994 11.4684259395 6.5949605099
Cu 9.3139203841 10.0403410356 8.6143263266
Cu 5.2756078258 9.1363212540 0.0001691655
Cu 4.0380218634 6.9952836473 0.0000547697
Cu 13.3517642731 3.0452558714 8.6141823184
Cu 14.5890901545 2.3320458985 6.5949227410
O 22.1824761491 3.6519847401 9.3393693273
O 13.1122304155 16.7261096863 7.4749379707
O 24.1428518974 12.6175321663 13.2771931552
O 15.0715367812 10.0231372803 0.3280335570
O 19.7735381716 14.2005122325 0.3335235520
O 17.4798501284 5.0409466173 13.2787078250
O 26.5577175285 12.5492286224 7.4700957587
O 10.6972440269 11.2272300233 9.3364817059
O 14.2514858945 14.5946096734 13.2788363006
O 21.0384741102 8.0406023392 0.3282397384
O 23.0026074318 17.3862945594 9.3399802623
O 16.2152635275 2.9923432228 7.4700698518
O 16.2132194767 18.5168856321 7.7347970580
O 23.0007552751 4.1238210618 5.8693847584
O 21.0416462874 13.4640610431 14.8822420290
O 14.2529083070 6.9129224784 1.9310556571
O 13.1084738657 4.7808712689 7.7344925318
O 22.1827019856 17.8585990259 5.8734095382
O 15.0722428167 11.4904288450 14.8799461883
O 24.1476787125 8.8916873369 1.9306402320
O 26.5578696882 8.9607953583 7.7374723532
O 10.6964252019 10.2795841671 5.8735235921
O 19.7661509529 7.3082914458 14.8787772864
O 17.4896610850 16.4690736403 1.9293288745
O 15.0718925290 17.8570965982 5.8698965822
O 24.1424066194 4.7826676396 7.7344011165
O 13.1116393574 8.8912103753 1.9318423038
O 22.1830200033 11.4858169690 14.8812147776
O 17.4812283892 7.3085527160 14.8756682839
O 19.7745734985 16.4682055332 1.9306338546
O 10.6970005754 8.9598356354 7.7389312520
O 26.5574603663 10.2814651834 5.8727326148
O 23.0032832550 6.9139821379 1.9304349777
O 16.2162081090 13.4684308853 14.8812078491
O 14.2519150564 4.1226812052 5.8688282141
O 21.0392518755 18.5169201768 7.7390504834
O 21.0411438692 2.9922173210 7.4744831111
O 14.2539310179 17.3849439545 9.3399010226
O 16.2129476480 8.0449336151 0.3270268283
O 23.0016143830 14.5958329266 13.2780955819
O 24.1462339063 16.7280223664 7.4744612604
O 15.0716534495 3.6504319163 9.3356896976
O 22.1824186423 10.0186070824 0.3292797689
O 13.1069323046 12.6169984460 13.2787035146
O 10.6970150542 12.5478624123 7.4717122895
O 26.5581292349 11.2293147668 9.3353633046
O 17.4886115575 14.2009350962 0.3306475437
O 19.7647522721 5.0403038501 13.2799221923
C 19.8333795094 3.8316544082 9.3144745514
C 21.1168902676 3.4760900638 8.6553343961
C 19.8355059397 4.2990194372 10.6301644830
C 13.2352608289 15.2604908968 9.3149399624
C 24.0218856727 13.8675317744 11.2838880158
C 17.4204160613 10.0593661466 0.5056124779
C 18.6297995704 12.1492904647 0.5092333658
C 18.6237386996 4.5262667821 11.2856061121
C 25.2297804137 13.1729924853 9.3118884955
C 12.0265647666 13.1702066348 9.3127219873
C 13.2331561306 13.8648781465 11.2854971305
C 19.8348929524 10.0566277850 0.5069403444
C 24.0228844593 15.2643067358 9.3144003301
C 17.4188773281 3.8307330881 9.3120656830
C 17.4209834373 17.6776938607 5.8946931497
C 24.0196411735 6.2481212421 5.8942455445
C 19.8341543927 11.4497222801 14.7034931106
C 13.2327439336 7.6414198601 3.9252124517
C 13.2317161590 6.2446772337 5.8946550999
C 19.8354807041 17.6786707585 5.8971133889
C 17.4197295492 11.4524368692 14.7022568879
C 24.0217253191 7.6437099008 3.9237225531
C 25.2284000468 8.3383631295 5.8964135376
C 12.0248665745 8.3360400889 5.8971257580
C 18.6248409703 9.3598116836 14.6999393484
C 18.6306324125 16.9831094627 3.9236126966
C 13.5690088871 16.5499087895 8.6558595050
C 23.6869739919 13.6730882552 12.7184676603
C 16.1370374512 9.3195564622 0.3897893164
C 18.6308964563 13.6314641803 0.3948542245
C 18.6225959000 4.9104438805 12.7216130559
C 26.1784863876 12.2392241126 8.6505048181
C 11.0769631171 12.2372355230 8.6515782621
C 13.5662898068 13.6712483647 12.7211764612
C 21.1177197330 9.3145509899 0.3915768975
C 23.6880241096 16.5534725667 8.6546854238
C 16.1362071246 3.4753453779 8.6505022885
C 16.1374256815 18.0330069158 6.5539284759
C 23.6857094208 4.9587752512 6.5534021905
C 21.1175763679 12.1894423798 14.8194707996
C 13.5675740615 7.8357327612 2.4906007401
C 13.5666297356 4.9554739045 6.5542309901
C 21.1182499734 18.0338259917 6.5585684066
C 16.1369337693 12.1944861194 14.8177183961
C 23.6884790390 7.8373763368 2.4881038976
C 26.1778265966 9.2714796070 6.5575723635
C 11.0761305639 9.2697774368 6.5584513396
C 18.6238078030 7.8776662391 14.8144004143
C 18.6318730849 16.5988903960 2.4876519641
C 12.4314556961 14.3313272510 8.6515433805
C 24.8254673351 12.9338512067 10.6267478874
C 17.4180436862 11.4555547257 0.5105724752
C 19.8400543922 11.4529350932 0.5121390070
C 17.4134630850 4.2973711227 10.6280836622
C 24.8268403532 14.3351006828 8.6512319234
C 12.4289474103 12.9317140441 10.6283157559
C 13.6419170197 15.0281883787 10.6302982154
C 18.6268738951 9.3566007754 0.5078748142
C 23.6151039720 15.0318530141 10.6293421317
C 18.6268482628 3.6007387480 8.6508572765
C 18.6275123534 17.9086475069 6.5584142620
C 23.6130176603 6.4803473918 4.5788825553
C 18.6277010512 12.1525352430 14.7012168065
C 13.6394963616 6.4771114818 4.5797320587
C 12.4277793022 7.1738982068 6.5578514593
C 19.8408457878 17.2120886313 4.5811299140
C 17.4145784642 10.0561173815 14.6969563114
C 24.8259886702 8.5768222563 4.5808557847
C 24.8235362570 7.1772388034 6.5576697798
C 12.4291443184 8.5751605678 4.5822849057
C 19.8365920737 10.0535429531 14.6984927068
C 17.4188143079 17.2103581851 4.5789990077
H 20.7759534048 4.4526816633 11.1536425814
H 12.0941162971 14.5273524199 7.6366924464
H 25.1629887513 12.0411474998 11.1475676688
H 16.4774036241 12.0000543949 0.4810414331
H 20.7820417453 11.9950893559 0.4836583835
H 16.4713871804 4.4486150370 11.1494485179
H 25.1655336226 14.5320650700 7.6370199416
H 12.0889761492 12.0402896821 11.1497565253
H 14.2455456547 15.7655936298 11.1537584015
H 18.6254564348 8.2697781690 0.4760437984
H 23.0119239763 15.7698973238 11.1524620529
H 18.6278064129 3.2110190516 7.6358369510
H 18.6264269771 18.2983167735 7.5734762583
H 23.0093443514 5.7429475697 4.0554861296
H 18.6290950658 13.2393650326 14.7331321949
H 14.2426187284 5.7390227176 4.0566511044
H 12.0890161820 6.9770349846 7.5720728422
H 20.7829240468 17.0608844517 4.0598162881
H 16.4725905489 9.5139811379 14.7255487055
H 25.1659298197 9.4682583205 4.0594291517
H 25.1608476273 6.9812078164 7.5725426833
H 12.0916214257 9.4678522251 4.0614452682
H 20.7772544937 9.5091056009 14.7281016083
H 16.4783248596 17.0566842170 4.0555859057
K_POINTS {gamma}
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Program PWSCF v.6.0 (svn rev. 13079) starts on 18Jan2017 at 11:17: 2
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);
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 28 processors
R & G space division: proc/nbgrp/npool/nimage = 28
Waiting for input...
Reading input from standard input
Warning: card &CELL ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1524 609 151 207968 52593 6571
Max 1526 612 154 207980 52604 6580
Sum 42697 17095 4267 5823241 1472685 184061
bravais-lattice index = 14
lattice parameter (alat) = 35.2000 a.u.
unit-cell volume = 30839.9022 (a.u.)^3
number of atoms/cell = 156
number of atomic types = 4
number of electrons = 732.00 (up: 366.00, down: 366.00)
number of Kohn-Sham states= 439
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 500.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
nstep = 50
celldm(1)= 35.200000 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.500000 0.866025 0.000000 )
a(3) = ( 0.500000 0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 -0.408248 )
b(2) = ( 0.000000 1.154701 -0.408248 )
b(3) = ( 0.000000 0.000000 1.224745 )
PseudoPot. # 1 for C read from file:
./PseudoUsPBE/C.pbe-van_ak.UPF
MD5 check sum: 208ba58bdb8fe35738797ed1568e775a
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 721 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
PseudoPot. # 2 for H read from file:
./PseudoUsPBE/H.pbe-van_ak.UPF
MD5 check sum: 077eb6d537518a38cb46c6de387227b7
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 615 points, 1 beta functions with:
l(1) = 0
Q(r) pseudized with 8 coefficients, rinner = 0.800
PseudoPot. # 3 for O read from file:
./PseudoUsPBE/O.pbe-van_ak.UPF
MD5 check sum: 78c19812648e8988a0fe644b0f25305e
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
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 = 0.800 0.800 0.800
PseudoPot. # 4 for Cu read from file:
./PseudoUsPBE/Cu.pbe-n-van_ak.UPF
MD5 check sum: f96b10b0f61dc418faf9c97f6ccca034
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 867 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 = 1.400 1.400 1.400
1.400 1.400
atomic species valence mass pseudopotential
C 4.00 12.01070 C ( 1.00)
H 1.00 1.00794 H ( 1.00)
O 6.00 15.99940 O ( 1.00)
Cu 11.00 63.54600 Cu( 1.00)
Starting magnetic structure
atomic species magnetization
C 0.000
H 0.000
O 0.000
Cu 0.000
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Cu tau( 1) = ( 0.2830837 0.1634497 0.4623119 )
2 Cu tau( 2) = ( 0.2169124 0.1252263 0.3542177 )
3 Cu tau( 3) = ( 0.7831034 0.3756835 -0.0000149 )
4 Cu tau( 4) = ( 0.7169208 0.4903504 0.0000149 )
5 Cu tau( 5) = ( 0.5663829 0.0000005 0.0000257 )
6 Cu tau( 6) = ( 0.4336292 0.0000102 -0.0000153 )
7 Cu tau( 7) = ( 0.4999959 0.6156871 0.3540531 )
8 Cu tau( 8) = ( 0.5000216 0.5390197 0.4624636 )
9 Cu tau( 9) = ( 0.2832231 0.4904871 0.0000091 )
10 Cu tau( 10) = ( 0.2167828 0.3755446 0.0000029 )
11 Cu tau( 11) = ( 0.7167948 0.1634858 0.4624558 )
12 Cu tau( 12) = ( 0.7832212 0.1251968 0.3540511 )
13 O tau( 13) = ( 1.1908751 0.1960583 0.5013878 )
14 O tau( 14) = ( 0.7039354 0.8979479 0.4012950 )
15 O tau( 15) = ( 1.2961187 0.6773773 0.7127914 )
16 O tau( 16) = ( 0.8091215 0.5380961 0.0176106 )
17 O tau( 17) = ( 1.0615503 0.7623602 0.0179053 )
18 O tau( 18) = ( 0.9384128 0.2706252 0.7128728 )
19 O tau( 19) = ( 1.4257617 0.6737104 0.4010351 )
20 O tau( 20) = ( 0.5742858 0.6027384 0.5012328 )
21 O tau( 21) = ( 0.7650967 0.7835175 0.7128797 )
22 O tau( 22) = ( 1.1294589 0.4316630 0.0176217 )
23 O tau( 23) = ( 1.2349042 0.9333902 0.5014206 )
24 O tau( 24) = ( 0.8705229 0.1606451 0.4010337 )
25 O tau( 25) = ( 0.8704132 0.9940864 0.4152457 )
26 O tau( 26) = ( 1.2348048 0.2213890 0.3151003 )
27 O tau( 27) = ( 1.1296292 0.7228235 0.7989591 )
28 O tau( 28) = ( 0.7651731 0.3711230 0.1036695 )
29 O tau( 29) = ( 0.7037337 0.2566630 0.4152293 )
30 O tau( 30) = ( 1.1908873 0.9587461 0.3153163 )
31 O tau( 31) = ( 0.8091594 0.6168683 0.7988359 )
32 O tau( 32) = ( 1.2963778 0.4773538 0.1036472 )
33 O tau( 33) = ( 1.4257699 0.4810639 0.4153893 )
34 O tau( 34) = ( 0.5742419 0.5518636 0.3153225 )
35 O tau( 35) = ( 1.0611538 0.3923486 0.7987731 )
36 O tau( 36) = ( 0.9389395 0.8841488 0.1035768 )
37 O tau( 37) = ( 0.8091406 0.9586654 0.3151278 )
38 O tau( 38) = ( 1.2960948 0.2567594 0.4152244 )
39 O tau( 39) = ( 0.7039036 0.4773282 0.1037117 )
40 O tau( 40) = ( 1.1909043 0.6166207 0.7989040 )
41 O tau( 41) = ( 0.9384868 0.3923626 0.7986062 )
42 O tau( 42) = ( 1.0616059 0.8841022 0.1036469 )
43 O tau( 43) = ( 0.5742728 0.4810124 0.4154676 )
44 O tau( 44) = ( 1.4257479 0.5519646 0.3152800 )
45 O tau( 45) = ( 1.2349405 0.3711799 0.1036362 )
46 O tau( 46) = ( 0.8705736 0.7230581 0.7989036 )
47 O tau( 47) = ( 0.7651198 0.2213278 0.3150704 )
48 O tau( 48) = ( 1.1295007 0.9940883 0.4154740 )
49 O tau( 49) = ( 1.1296023 0.1606384 0.4012706 )
50 O tau( 50) = ( 0.7652280 0.9333177 0.5014163 )
51 O tau( 51) = ( 0.8703986 0.4318955 0.0175566 )
52 O tau( 52) = ( 1.2348509 0.7835832 0.7128399 )
53 O tau( 53) = ( 1.2963003 0.8980506 0.4012695 )
54 O tau( 54) = ( 0.8091278 0.1959749 0.5011902 )
55 O tau( 55) = ( 1.1908721 0.5378529 0.0176775 )
56 O tau( 56) = ( 0.7036509 0.6773486 0.7128725 )
57 O tau( 57) = ( 0.5742735 0.6736370 0.4011219 )
58 O tau( 58) = ( 1.4257838 0.6028503 0.5011727 )
59 O tau( 59) = ( 0.9388831 0.7623829 0.0177509 )
60 O tau( 60) = ( 1.0610787 0.2705907 0.7129380 )
61 C tau( 61) = ( 1.0647629 0.2057039 0.5000513 )
62 C tau( 62) = ( 1.1336687 0.1866153 0.4646651 )
63 C tau( 63) = ( 1.0648771 0.2307946 0.5706846 )
64 C tau( 64) = ( 0.7105403 0.8192656 0.5000763 )
65 C tau( 65) = ( 1.2896246 0.7444840 0.6057801 )
66 C tau( 66) = ( 0.9352220 0.5400411 0.0271440 )
67 C tau( 67) = ( 1.0001483 0.6522395 0.0273384 )
68 C tau( 68) = ( 0.9998229 0.2429944 0.6058723 )
69 C tau( 69) = ( 1.3544709 0.7071974 0.4999125 )
70 C tau( 70) = ( 0.6456510 0.7070478 0.4999572 )
71 C tau( 71) = ( 0.7104273 0.7443416 0.6058664 )
72 C tau( 72) = ( 1.0648442 0.5398941 0.0272153 )
73 C tau( 73) = ( 1.2896782 0.8194704 0.5000473 )
74 C tau( 74) = ( 0.9351394 0.2056544 0.4999220 )
75 C tau( 75) = ( 0.9352525 0.9490341 0.3164590 )
76 C tau( 76) = ( 1.2895041 0.3354329 0.3164349 )
77 C tau( 77) = ( 1.0648045 0.6146829 0.7893629 )
78 C tau( 78) = ( 0.7104052 0.4102327 0.2107266 )
79 C tau( 79) = ( 0.7103500 0.3352480 0.3164569 )
80 C tau( 80) = ( 1.0648757 0.9490865 0.3165889 )
81 C tau( 81) = ( 0.9351852 0.6148287 0.7892966 )
82 C tau( 82) = ( 1.2896160 0.4103556 0.2106466 )
83 C tau( 83) = ( 1.3543968 0.4476484 0.3165513 )
84 C tau( 84) = ( 0.6455598 0.4475237 0.3165896 )
85 C tau( 85) = ( 0.9998821 0.5024852 0.7891721 )
86 C tau( 86) = ( 1.0001930 0.9117451 0.2106407 )
87 C tau( 87) = ( 0.7284577 0.8884885 0.4646933 )
88 C tau( 88) = ( 1.2716447 0.7340452 0.6827960 )
89 C tau( 89) = ( 0.8663233 0.5003241 0.0209260 )
90 C tau( 90) = ( 1.0002072 0.7318106 0.0211979 )
91 C tau( 91) = ( 0.9997615 0.2636192 0.6829649 )
92 C tau( 92) = ( 1.4054026 0.6570677 0.4644058 )
93 C tau( 93) = ( 0.5946712 0.6569609 0.4644635 )
94 C tau( 94) = ( 0.7283117 0.7339465 0.6829415 )
95 C tau( 95) = ( 1.1337133 0.5000554 0.0210220 )
96 C tau( 96) = ( 1.2717011 0.8886798 0.4646303 )
97 C tau( 97) = ( 0.8662788 0.1865753 0.4644057 )
98 C tau( 98) = ( 0.8663442 0.9681092 0.3518503 )
99 C tau( 99) = ( 1.2715768 0.2662138 0.3518220 )
100 C tau( 100) = ( 1.1337056 0.6543951 0.7955892 )
101 C tau( 101) = ( 0.7283807 0.4206645 0.1337089 )
102 C tau( 102) = ( 0.7283300 0.2660366 0.3518665 )
103 C tau( 103) = ( 1.1337417 0.9681532 0.3520994 )
104 C tau( 104) = ( 0.8663178 0.6546659 0.7954952 )
105 C tau( 105) = ( 1.2717255 0.4207527 0.1335749 )
106 C tau( 106) = ( 1.4053671 0.4977431 0.3520459 )
107 C tau( 107) = ( 0.5946265 0.4976517 0.3520931 )
108 C tau( 108) = ( 0.9998266 0.4229157 0.7953170 )
109 C tau( 109) = ( 1.0002596 0.8911181 0.1335506 )
110 C tau( 110) = ( 0.6673877 0.7693831 0.4644616 )
111 C tau( 111) = ( 1.3327652 0.6943590 0.5705012 )
112 C tau( 112) = ( 0.9350947 0.6149961 0.0274103 )
113 C tau( 113) = ( 1.0651213 0.6148554 0.0274944 )
114 C tau( 114) = ( 0.9348488 0.2307061 0.5705729 )
115 C tau( 115) = ( 1.3328389 0.7695856 0.4644449 )
116 C tau( 116) = ( 0.6672530 0.6942443 0.5705854 )
117 C tau( 117) = ( 0.7323718 0.8067943 0.5706918 )
118 C tau( 118) = ( 0.9999912 0.5023129 0.0272655 )
119 C tau( 119) = ( 1.2677863 0.8069911 0.5706405 )
120 C tau( 120) = ( 0.9999898 0.1933071 0.4644247 )
121 C tau( 121) = ( 1.0000255 0.9614329 0.3520911 )
122 C tau( 122) = ( 1.2676743 0.3479001 0.2458191 )
123 C tau( 123) = ( 1.0000356 0.6524137 0.7892407 )
124 C tau( 124) = ( 0.7322418 0.3477263 0.2458648 )
125 C tau( 125) = ( 0.6671903 0.3851336 0.3520609 )
126 C tau( 126) = ( 1.0651638 0.9240379 0.2459398 )
127 C tau( 127) = ( 0.9349086 0.5398667 0.7890120 )
128 C tau( 128) = ( 1.3327932 0.4604501 0.2459251 )
129 C tau( 129) = ( 1.3326615 0.3853129 0.3520511 )
130 C tau( 130) = ( 0.6672636 0.4603609 0.2460018 )
131 C tau( 131) = ( 1.0649354 0.5397285 0.7890945 )
132 C tau( 132) = ( 0.9351360 0.9239450 0.2458254 )
133 H tau( 133) = ( 1.1153654 0.2390440 0.5987878 )
134 H tau( 134) = ( 0.6492775 0.7799067 0.4099789 )
135 H tau( 135) = ( 1.3508852 0.6464338 0.5984616 )
136 H tau( 136) = ( 0.8845960 0.6442277 0.0258249 )
137 H tau( 137) = ( 1.1156923 0.6439612 0.0259654 )
138 H tau( 138) = ( 0.8842730 0.2388257 0.5985626 )
139 H tau( 139) = ( 1.3510218 0.7801597 0.4099965 )
140 H tau( 140) = ( 0.6490015 0.6463878 0.5985792 )
141 H tau( 141) = ( 0.7647778 0.8463822 0.5987940 )
142 H tau( 142) = ( 0.9999151 0.4439664 0.0255566 )
143 H tau( 143) = ( 1.2354044 0.8466133 0.5987244 )
144 H tau( 144) = ( 1.0000413 0.1723848 0.4099330 )
145 H tau( 145) = ( 0.9999672 0.9823525 0.4065851 )
146 H tau( 146) = ( 1.2352659 0.3083124 0.2177204 )
147 H tau( 147) = ( 1.0001104 0.7107606 0.7909541 )
148 H tau( 148) = ( 0.7646207 0.3081017 0.2177829 )
149 H tau( 149) = ( 0.6490037 0.3745649 0.4065098 )
150 H tau( 150) = ( 1.1157396 0.9159204 0.2179529 )
151 H tau( 151) = ( 0.8843376 0.5107619 0.7905470 )
152 H tau( 152) = ( 1.3510430 0.5083072 0.2179321 )
153 H tau( 153) = ( 1.3507702 0.3747889 0.4065350 )
154 H tau( 154) = ( 0.6491436 0.5082854 0.2180403 )
155 H tau( 155) = ( 1.1154352 0.5105002 0.7906840 )
156 H tau( 156) = ( 0.8846455 0.9156949 0.2177258 )
number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 2911621 G-vectors FFT dimensions: ( 256, 256, 256)
Smooth grid: 736343 G-vectors FFT dimensions: ( 160, 160, 160)
Estimated max dynamical RAM per process > 406.20Mb
Estimated total allocated dynamical RAM > 11373.62Mb
Generating pointlists ...
new r_m : 0.0241 (alat units) 0.8475 (a.u.) for type 1
new r_m : 0.0241 (alat units) 0.8475 (a.u.) for type 2
new r_m : 0.0283 (alat units) 0.9961 (a.u.) for type 3
new r_m : 0.0434 (alat units) 1.5282 (a.u.) for type 4
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.000680
Check: negative starting charge=(component2): -0.000680
starting charge 731.85490, renormalised to 732.00000
negative rho (up, down): 6.802E-04 6.802E-04
Starting wfc are 612 randomized atomic wfcs
total cpu time spent up to now is 338.1 secs
per-process dynamical memory: 319.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 5.234E-03 5.231E-03
total cpu time spent up to now is 1169.2 secs
total energy = -3836.75533921 Ry
Harris-Foulkes estimate = -3851.50021290 Ry
estimated scf accuracy < 21.25426537 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.08 Bohr mag/cell
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.90E-03, avg # of iterations = 5.0
negative rho (up, down): 5.925E-03 5.923E-03
total cpu time spent up to now is 2109.8 secs
total energy = -3837.44078014 Ry
Harris-Foulkes estimate = -3853.08957695 Ry
estimated scf accuracy < 33.33815492 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.90E-03, avg # of iterations = 4.0
negative rho (up, down): 7.806E-03 7.804E-03
total cpu time spent up to now is 2817.0 secs
total energy = -3839.24924488 Ry
Harris-Foulkes estimate = -3846.82977680 Ry
estimated scf accuracy < 34.71922778 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.04 Bohr mag/cell
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.90E-03, avg # of iterations = 3.5
negative rho (up, down): 8.865E-03 8.864E-03
total cpu time spent up to now is 3385.2 secs
total energy = -3837.70556872 Ry
Harris-Foulkes estimate = -3848.97401016 Ry
estimated scf accuracy < 143.07791367 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.04 Bohr mag/cell
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.90E-03, avg # of iterations = 3.0
negative rho (up, down): 8.983E-03 8.981E-03
total cpu time spent up to now is 3931.2 secs
total energy = -3842.13328807 Ry
Harris-Foulkes estimate = -3847.36477042 Ry
estimated scf accuracy < 56.90045859 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.90E-03, avg # of iterations = 2.0
negative rho (up, down): 9.308E-03 9.309E-03
total cpu time spent up to now is 4470.7 secs
total energy = -3844.16561888 Ry
Harris-Foulkes estimate = -3846.40651934 Ry
estimated scf accuracy < 12.44117733 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.04 Bohr mag/cell
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.70E-03, avg # of iterations = 2.0
negative rho (up, down): 1.010E-02 1.010E-02
total cpu time spent up to now is 5000.3 secs
total energy = -3844.84347390 Ry
Harris-Foulkes estimate = -3846.34387350 Ry
estimated scf accuracy < 8.86249665 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-03, avg # of iterations = 1.5
negative rho (up, down): 1.027E-02 1.027E-02
total cpu time spent up to now is 5513.3 secs
total energy = -3844.89505519 Ry
Harris-Foulkes estimate = -3845.45064987 Ry
estimated scf accuracy < 5.45810239 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 9 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.46E-04, avg # of iterations = 1.0
negative rho (up, down): 1.067E-02 1.067E-02
total cpu time spent up to now is 6018.9 secs
total energy = -3844.99758176 Ry
Harris-Foulkes estimate = -3845.35199768 Ry
estimated scf accuracy < 3.91169436 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 10 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.34E-04, avg # of iterations = 1.0
negative rho (up, down): 1.092E-02 1.091E-02
total cpu time spent up to now is 6512.9 secs
total energy = -3845.03893739 Ry
Harris-Foulkes estimate = -3845.18644408 Ry
estimated scf accuracy < 1.78978447 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 11 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-04, avg # of iterations = 2.0
negative rho (up, down): 1.150E-02 1.150E-02
total cpu time spent up to now is 7031.5 secs
total energy = -3844.95257692 Ry
Harris-Foulkes estimate = -3845.22082638 Ry
estimated scf accuracy < 3.87752737 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 12 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-04, avg # of iterations = 1.0
negative rho (up, down): 1.266E-02 1.266E-02
total cpu time spent up to now is 7543.5 secs
total energy = -3844.92812869 Ry
Harris-Foulkes estimate = -3845.10045978 Ry
estimated scf accuracy < 0.72252330 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 13 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.87E-05, avg # of iterations = 12.5
negative rho (up, down): 1.284E-02 1.284E-02
total cpu time spent up to now is 8267.5 secs
total energy = -3844.63372921 Ry
Harris-Foulkes estimate = -3845.37942500 Ry
estimated scf accuracy < 6.50311066 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 14 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.87E-05, avg # of iterations = 9.5
negative rho (up, down): 1.259E-02 1.259E-02
total cpu time spent up to now is 8937.4 secs
total energy = -3843.96163966 Ry
Harris-Foulkes estimate = -3845.64175039 Ry
estimated scf accuracy < 27.56980867 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 15 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.87E-05, avg # of iterations = 8.5
negative rho (up, down): 1.233E-02 1.233E-02
total cpu time spent up to now is 9578.1 secs
total energy = -3844.79537882 Ry
Harris-Foulkes estimate = -3845.29560632 Ry
estimated scf accuracy < 6.57781300 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 16 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.87E-05, avg # of iterations = 6.0
negative rho (up, down): 1.228E-02 1.228E-02
total cpu time spent up to now is 10159.6 secs
total energy = -3844.87949961 Ry
Harris-Foulkes estimate = -3845.24986170 Ry
estimated scf accuracy < 4.56827077 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 17 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.87E-05, avg # of iterations = 8.0
negative rho (up, down): 1.242E-02 1.242E-02
total cpu time spent up to now is 10697.8 secs
total energy = -3845.01244192 Ry
Harris-Foulkes estimate = -3845.06541794 Ry
estimated scf accuracy < 0.63746671 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 18 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.71E-05, avg # of iterations = 2.0
negative rho (up, down): 1.260E-02 1.260E-02
total cpu time spent up to now is 11212.7 secs
total energy = -3845.01081631 Ry
Harris-Foulkes estimate = -3845.08033652 Ry
estimated scf accuracy < 1.33305872 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 19 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.71E-05, avg # of iterations = 1.0
negative rho (up, down): 1.272E-02 1.272E-02
total cpu time spent up to now is 11710.7 secs
total energy = -3845.02723937 Ry
Harris-Foulkes estimate = -3845.04082838 Ry
estimated scf accuracy < 0.10494967 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 20 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-05, avg # of iterations = 13.0
negative rho (up, down): 1.272E-02 1.272E-02
total cpu time spent up to now is 12348.5 secs
total energy = -3845.00348275 Ry
Harris-Foulkes estimate = -3845.08354083 Ry
estimated scf accuracy < 1.06399112 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 21 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-05, avg # of iterations = 8.5
negative rho (up, down): 1.282E-02 1.282E-02
total cpu time spent up to now is 12915.1 secs
total energy = -3845.02403736 Ry
Harris-Foulkes estimate = -3845.04148287 Ry
estimated scf accuracy < 0.21373081 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 22 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-05, avg # of iterations = 9.0
negative rho (up, down): 1.277E-02 1.277E-02
total cpu time spent up to now is 13545.0 secs
total energy = -3844.93684182 Ry
Harris-Foulkes estimate = -3845.15623066 Ry
estimated scf accuracy < 3.78686639 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 23 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-05, avg # of iterations = 9.0
negative rho (up, down): 1.281E-02 1.281E-02
total cpu time spent up to now is 14185.2 secs
total energy = -3844.98412177 Ry
Harris-Foulkes estimate = -3845.05614666 Ry
estimated scf accuracy < 0.86214227 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 24 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-05, avg # of iterations = 9.5
negative rho (up, down): 1.278E-02 1.278E-02
total cpu time spent up to now is 14818.7 secs
total energy = -3844.92095234 Ry
Harris-Foulkes estimate = -3845.19926585 Ry
estimated scf accuracy < 3.66680604 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 25 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-05, avg # of iterations = 9.0
negative rho (up, down): 1.271E-02 1.271E-02
total cpu time spent up to now is 15499.1 secs
total energy = -3844.94382229 Ry
Harris-Foulkes estimate = -3845.12582516 Ry
estimated scf accuracy < 3.07088423 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 26 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-05, avg # of iterations = 8.0
negative rho (up, down): 1.278E-02 1.278E-02
total cpu time spent up to now is 16078.3 secs
total energy = -3845.01964922 Ry
Harris-Foulkes estimate = -3845.04550627 Ry
estimated scf accuracy < 0.48771651 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 27 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-05, avg # of iterations = 2.0
negative rho (up, down): 1.279E-02 1.279E-02
total cpu time spent up to now is 16599.4 secs
total energy = -3845.01290596 Ry
Harris-Foulkes estimate = -3845.05375763 Ry
estimated scf accuracy < 0.85067163 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 28 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-05, avg # of iterations = 1.0
negative rho (up, down): 1.284E-02 1.284E-02
total cpu time spent up to now is 17105.5 secs
total energy = -3845.02553255 Ry
Harris-Foulkes estimate = -3845.03472370 Ry
estimated scf accuracy < 0.07602082 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 29 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 5.0
negative rho (up, down): 1.286E-02 1.285E-02
total cpu time spent up to now is 17659.7 secs
total energy = -3844.99654720 Ry
Harris-Foulkes estimate = -3845.08339874 Ry
estimated scf accuracy < 1.58512816 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 30 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 11.0
negative rho (up, down): 1.287E-02 1.287E-02
total cpu time spent up to now is 18230.3 secs
total energy = -3845.02294822 Ry
Harris-Foulkes estimate = -3845.04209988 Ry
estimated scf accuracy < 0.40514633 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 31 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 11.0
negative rho (up, down): 1.283E-02 1.283E-02
total cpu time spent up to now is 18828.3 secs
total energy = -3844.99854828 Ry
Harris-Foulkes estimate = -3845.07690044 Ry
estimated scf accuracy < 1.43824359 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 32 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 7.5
negative rho (up, down): 1.286E-02 1.286E-02
total cpu time spent up to now is 19396.7 secs
total energy = -3845.02265386 Ry
Harris-Foulkes estimate = -3845.04310460 Ry
estimated scf accuracy < 0.40879814 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 33 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 2.0
negative rho (up, down): 1.287E-02 1.287E-02
total cpu time spent up to now is 19910.1 secs
total energy = -3845.02035205 Ry
Harris-Foulkes estimate = -3845.04372624 Ry
estimated scf accuracy < 0.51848019 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 34 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 1.0
negative rho (up, down): 1.288E-02 1.287E-02
total cpu time spent up to now is 20412.9 secs
total energy = -3845.02620278 Ry
Harris-Foulkes estimate = -3845.03494518 Ry
estimated scf accuracy < 0.10067065 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 35 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 10.0
negative rho (up, down): 1.279E-02 1.279E-02
total cpu time spent up to now is 21011.2 secs
total energy = -3844.97159388 Ry
Harris-Foulkes estimate = -3845.12840376 Ry
estimated scf accuracy < 2.80124640 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 36 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 11.0
negative rho (up, down): 1.275E-02 1.275E-02
total cpu time spent up to now is 21694.4 secs
total energy = -3844.98045978 Ry
Harris-Foulkes estimate = -3845.10454270 Ry
estimated scf accuracy < 2.42960678 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 37 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 9.5
negative rho (up, down): 1.277E-02 1.277E-02
total cpu time spent up to now is 22319.5 secs
total energy = -3844.98655851 Ry
Harris-Foulkes estimate = -3845.07262067 Ry
estimated scf accuracy < 1.66468618 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 38 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 13.0
negative rho (up, down): 1.275E-02 1.275E-02
total cpu time spent up to now is 23039.4 secs
total energy = -3844.94299499 Ry
Harris-Foulkes estimate = -3845.19054514 Ry
estimated scf accuracy < 3.61820689 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 39 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 10.0
negative rho (up, down): 1.282E-02 1.282E-02
total cpu time spent up to now is 23704.1 secs
total energy = -3845.02363948 Ry
Harris-Foulkes estimate = -3845.04096478 Ry
estimated scf accuracy < 0.22845433 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 40 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 1.0
negative rho (up, down): 1.287E-02 1.287E-02
total cpu time spent up to now is 24196.2 secs
total energy = -3845.02384232 Ry
Harris-Foulkes estimate = -3845.04118907 Ry
estimated scf accuracy < 0.29301739 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 41 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 4.0
negative rho (up, down): 1.287E-02 1.287E-02
total cpu time spent up to now is 24728.1 secs
total energy = -3845.00708643 Ry
Harris-Foulkes estimate = -3845.06114274 Ry
estimated scf accuracy < 0.97275157 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 42 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 10.0
negative rho (up, down): 1.281E-02 1.281E-02
total cpu time spent up to now is 25371.0 secs
total energy = -3844.97081658 Ry
Harris-Foulkes estimate = -3845.14255794 Ry
estimated scf accuracy < 2.77735041 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 43 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 9.0
negative rho (up, down): 1.286E-02 1.286E-02
total cpu time spent up to now is 26010.7 secs
total energy = -3844.95414405 Ry
Harris-Foulkes estimate = -3845.09838922 Ry
estimated scf accuracy < 2.20031716 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 44 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 9.0
negative rho (up, down): 1.281E-02 1.281E-02
total cpu time spent up to now is 26774.3 secs
total energy = -3844.87744956 Ry
Harris-Foulkes estimate = -3845.38785572 Ry
estimated scf accuracy < 5.83941374 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 45 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 9.0
negative rho (up, down): 1.275E-02 1.275E-02
total cpu time spent up to now is 27507.1 secs
total energy = -3844.99139151 Ry
Harris-Foulkes estimate = -3845.06998393 Ry
estimated scf accuracy < 1.58461391 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 46 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 11.5
negative rho (up, down): 1.275E-02 1.275E-02
total cpu time spent up to now is 28117.5 secs
total energy = -3844.97881462 Ry
Harris-Foulkes estimate = -3845.09443683 Ry
estimated scf accuracy < 2.34908933 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 47 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 10.0
negative rho (up, down): 1.277E-02 1.277E-02
total cpu time spent up to now is 28731.3 secs
total energy = -3844.99571197 Ry
Harris-Foulkes estimate = -3845.06486724 Ry
estimated scf accuracy < 1.40979289 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 48 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 10.0
negative rho (up, down): 1.284E-02 1.284E-02
total cpu time spent up to now is 29293.0 secs
total energy = -3844.99556529 Ry
Harris-Foulkes estimate = -3845.04584790 Ry
estimated scf accuracy < 0.59848611 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 49 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 11.0
negative rho (up, down): 1.279E-02 1.279E-02
total cpu time spent up to now is 30105.5 secs
total energy = -3844.87957596 Ry
Harris-Foulkes estimate = -3845.32378630 Ry
estimated scf accuracy < 4.44333525 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 50 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 9.0
negative rho (up, down): 1.270E-02 1.270E-02
total cpu time spent up to now is 30961.6 secs
total energy = -3844.73196957 Ry
Harris-Foulkes estimate = -3845.37640541 Ry
estimated scf accuracy < 8.79693075 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 51 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 8.0
negative rho (up, down): 1.275E-02 1.275E-02
total cpu time spent up to now is 31808.2 secs
total energy = -3844.87884952 Ry
Harris-Foulkes estimate = -3845.27574740 Ry
estimated scf accuracy < 5.43922580 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 52 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 10.0
negative rho (up, down): 1.273E-02 1.273E-02
total cpu time spent up to now is 32614.7 secs
total energy = -3844.92992138 Ry
Harris-Foulkes estimate = -3845.21774694 Ry
estimated scf accuracy < 3.32890279 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 53 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 8.0
negative rho (up, down): 1.281E-02 1.281E-02
total cpu time spent up to now is 33448.9 secs
total energy = -3844.89546250 Ry
Harris-Foulkes estimate = -3845.40718135 Ry
estimated scf accuracy < 5.71224675 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 54 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 9.0
negative rho (up, down): 1.285E-02 1.285E-02
total cpu time spent up to now is 34182.4 secs
total energy = -3844.99142565 Ry
Harris-Foulkes estimate = -3845.07565855 Ry
estimated scf accuracy < 1.36529396 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 55 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 11.0
negative rho (up, down): 1.275E-02 1.275E-02
total cpu time spent up to now is 34939.8 secs
total energy = -3844.82912306 Ry
Harris-Foulkes estimate = -3845.30553704 Ry
estimated scf accuracy < 6.34459598 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 56 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 8.0
negative rho (up, down): 1.277E-02 1.277E-02
total cpu time spent up to now is 35724.1 secs
total energy = -3844.92156801 Ry
Harris-Foulkes estimate = -3845.22756304 Ry
estimated scf accuracy < 3.32688549 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 57 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 9.0
negative rho (up, down): 1.263E-02 1.263E-02
total cpu time spent up to now is 36632.8 secs
total energy = -3843.74190002 Ry
Harris-Foulkes estimate = -3845.66192411 Ry
estimated scf accuracy < 43.18634127 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 58 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 8.0
negative rho (up, down): 1.274E-02 1.274E-02
total cpu time spent up to now is 37616.3 secs
total energy = -3843.00420153 Ry
Harris-Foulkes estimate = -3847.04076238 Ry
estimated scf accuracy < 80.21266899 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 59 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 8.0
negative rho (up, down): 1.277E-02 1.277E-02
total cpu time spent up to now is 38286.2 secs
total energy = -3844.92466595 Ry
Harris-Foulkes estimate = -3845.26773215 Ry
estimated scf accuracy < 3.95025687 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 60 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 10.0
negative rho (up, down): 1.278E-02 1.278E-02
total cpu time spent up to now is 38926.5 secs
total energy = -3844.70295351 Ry
Harris-Foulkes estimate = -3845.35934448 Ry
estimated scf accuracy < 9.44175714 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 61 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 8.0
negative rho (up, down): 1.274E-02 1.274E-02
total cpu time spent up to now is 39795.9 secs
total energy = -3844.82239257 Ry
Harris-Foulkes estimate = -3845.21669017 Ry
estimated scf accuracy < 3.80452689 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 62 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 8.0
negative rho (up, down): 1.260E-02 1.260E-02
total cpu time spent up to now is 40838.8 secs
total energy = -3843.51968236 Ry
Harris-Foulkes estimate = -3846.34324796 Ry
estimated scf accuracy < 68.49475460 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 63 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 7.0
negative rho (up, down): 1.264E-02 1.264E-02
total cpu time spent up to now is 41779.7 secs
total energy = -3844.70016525 Ry
Harris-Foulkes estimate = -3845.27192370 Ry
estimated scf accuracy < 4.47836449 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 64 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 8.0
negative rho (up, down): 1.268E-02 1.268E-02
total cpu time spent up to now is 43057.8 secs
total energy = -3843.64545999 Ry
Harris-Foulkes estimate = -3846.76657637 Ry
estimated scf accuracy < 40.57925157 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 65 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 8.0
negative rho (up, down): 1.257E-02 1.257E-02
total cpu time spent up to now is 44172.5 secs
total energy = -3844.67477202 Ry
Harris-Foulkes estimate = -3845.48463778 Ry
estimated scf accuracy < 6.11290056 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 66 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 9.0
negative rho (up, down): 1.257E-02 1.257E-02
total cpu time spent up to now is 45270.0 secs
total energy = -3843.17747821 Ry
Harris-Foulkes estimate = -3847.60556324 Ry
estimated scf accuracy < 79.86208291 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 67 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 8.0
negative rho (up, down): 1.270E-02 1.270E-02
total cpu time spent up to now is 46392.5 secs
total energy = -3843.26099105 Ry
Harris-Foulkes estimate = -3846.80107884 Ry
estimated scf accuracy < 77.01538735 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 68 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 7.0
negative rho (up, down): 1.269E-02 1.269E-02
total cpu time spent up to now is 47369.3 secs
total energy = -3844.80424874 Ry
Harris-Foulkes estimate = -3845.36063487 Ry
estimated scf accuracy < 5.75693031 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 69 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 8.0
negative rho (up, down): 1.277E-02 1.277E-02
total cpu time spent up to now is 48327.3 secs
total energy = -3844.71752515 Ry
Harris-Foulkes estimate = -3845.48484122 Ry
estimated scf accuracy < 5.95571706 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 70 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 9.0
negative rho (up, down): 1.260E-02 1.260E-02
total cpu time spent up to now is 49430.5 secs
total energy = -3842.98654861 Ry
Harris-Foulkes estimate = -3846.63607480 Ry
estimated scf accuracy < 67.36913968 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 71 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 8.0
negative rho (up, down): 1.282E-02 1.282E-02
total cpu time spent up to now is 50745.6 secs
total energy = -3842.57383683 Ry
Harris-Foulkes estimate = -3847.88067916 Ry
estimated scf accuracy < 84.71392037 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 72 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 8.0
negative rho (up, down): 1.270E-02 1.270E-02
total cpu time spent up to now is 51842.4 secs
total energy = -3844.61075825 Ry
Harris-Foulkes estimate = -3845.62672722 Ry
estimated scf accuracy < 6.70987955 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 73 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 9.0
negative rho (up, down): 1.265E-02 1.265E-02
total cpu time spent up to now is 53154.9 secs
total energy = -3842.93132682 Ry
Harris-Foulkes estimate = -3847.17264011 Ry
estimated scf accuracy < 56.73046248 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 74 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 8.0
negative rho (up, down): 1.266E-02 1.266E-02
total cpu time spent up to now is 54317.2 secs
total energy = -3842.97919377 Ry
Harris-Foulkes estimate = -3848.25468838 Ry
estimated scf accuracy < 86.71081988 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 75 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 8.0
negative rho (up, down): 1.257E-02 1.257E-02
total cpu time spent up to now is 55533.4 secs
total energy = -3843.15194021 Ry
Harris-Foulkes estimate = -3846.90801515 Ry
estimated scf accuracy < 72.42437220 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 76 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 8.0
negative rho (up, down): 1.274E-02 1.274E-02
total cpu time spent up to now is 56563.3 secs
total energy = -3844.25946679 Ry
Harris-Foulkes estimate = -3845.85871506 Ry
estimated scf accuracy < 15.33508022 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 77 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 9.0
negative rho (up, down): 1.258E-02 1.258E-02
total cpu time spent up to now is 57744.1 secs
total energy = -3842.56654338 Ry
Harris-Foulkes estimate = -3848.72184986 Ry
estimated scf accuracy < 84.69962949 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 78 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
WARNING: 2 eigenvalues not converged in regterg
c_bands: 2 eigenvalues not converged
WARNING: 2 eigenvalues not converged in regterg
c_bands: 2 eigenvalues not converged
ethr = 1.04E-05, avg # of iterations = 20.0
negative rho (up, down): 1.262E-02 1.262E-02
total cpu time spent up to now is 59125.5 secs
total energy = -3841.54887755 Ry
Harris-Foulkes estimate = -3848.82477394 Ry
estimated scf accuracy < 88.28914503 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 79 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
WARNING: 1 eigenvalues not converged in regterg
c_bands: 1 eigenvalues not converged
ethr = 1.04E-05, avg # of iterations = 19.5
negative rho (up, down): 1.279E-02 1.279E-02
total cpu time spent up to now is 60513.4 secs
total energy = -3839.44156354 Ry
Harris-Foulkes estimate = -3851.16395176 Ry
estimated scf accuracy < 123.33348492 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 80 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
WARNING: 1 eigenvalues not converged in regterg
c_bands: 1 eigenvalues not converged
ethr = 1.04E-05, avg # of iterations = 19.5
negative rho (up, down): 1.269E-02 1.269E-02
total cpu time spent up to now is 61919.4 secs
total energy = -3842.39135116 Ry
Harris-Foulkes estimate = -3850.05526119 Ry
estimated scf accuracy < 93.39196358 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 81 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 15.0
negative rho (up, down): 1.260E-02 1.260E-02
total cpu time spent up to now is 63186.3 secs
total energy = -3841.93922341 Ry
Harris-Foulkes estimate = -3850.04906633 Ry
estimated scf accuracy < 88.85639591 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 82 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
WARNING: 1 eigenvalues not converged in regterg
c_bands: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged in regterg
c_bands: 1 eigenvalues not converged
ethr = 1.04E-05, avg # of iterations = 20.0
negative rho (up, down): 1.256E-02 1.256E-02
total cpu time spent up to now is 64760.6 secs
total energy = -3840.36419571 Ry
Harris-Foulkes estimate = -3852.92712142 Ry
estimated scf accuracy < 99.85614783 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 83 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
WARNING: 4 eigenvalues not converged in regterg
c_bands: 4 eigenvalues not converged
WARNING: 4 eigenvalues not converged in regterg
c_bands: 4 eigenvalues not converged
ethr = 1.04E-05, avg # of iterations = 20.0
negative rho (up, down): 1.252E-02 1.252E-02
total cpu time spent up to now is 66250.7 secs
total energy = -3841.85861379 Ry
Harris-Foulkes estimate = -3854.99182186 Ry
estimated scf accuracy < 102.58271948 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 84 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 18.0
negative rho (up, down): 1.244E-02 1.244E-02
total cpu time spent up to now is 67697.4 secs
total energy = -3838.60107399 Ry
Harris-Foulkes estimate = -3855.74746281 Ry
estimated scf accuracy < 202.00558398 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 85 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 13.0
negative rho (up, down): 1.230E-02 1.230E-02
total cpu time spent up to now is 69106.5 secs
total energy = -3841.19781420 Ry
Harris-Foulkes estimate = -3855.04083849 Ry
estimated scf accuracy < 103.24394773 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 86 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
WARNING: 2 eigenvalues not converged in regterg
c_bands: 2 eigenvalues not converged
WARNING: 2 eigenvalues not converged in regterg
c_bands: 2 eigenvalues not converged
ethr = 1.04E-05, avg # of iterations = 20.0
negative rho (up, down): 1.228E-02 1.228E-02
total cpu time spent up to now is 70676.9 secs
total energy = -3839.81231882 Ry
Harris-Foulkes estimate = -3858.69723340 Ry
estimated scf accuracy < 119.69588756 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 87 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 19.5
negative rho (up, down): 1.330E-02 1.330E-02
total cpu time spent up to now is 72219.8 secs
total energy = -3838.81643871 Ry
Harris-Foulkes estimate = -3858.30762020 Ry
estimated scf accuracy < 145.31508792 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 88 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 17.0
negative rho (up, down): 1.327E-02 1.327E-02
total cpu time spent up to now is 73806.4 secs
total energy = -3839.31160545 Ry
Harris-Foulkes estimate = -3858.66520134 Ry
estimated scf accuracy < 149.68307765 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 89 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 17.0
negative rho (up, down): 1.230E-02 1.230E-02
total cpu time spent up to now is 75408.2 secs
total energy = -3836.96074396 Ry
Harris-Foulkes estimate = -3860.57704479 Ry
estimated scf accuracy < 193.21230576 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 90 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 18.0
negative rho (up, down): 1.286E-02 1.286E-02
total cpu time spent up to now is 76980.7 secs
total energy = -3839.41924865 Ry
Harris-Foulkes estimate = -3858.06738450 Ry
estimated scf accuracy < 133.10160187 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 91 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
WARNING: 1 eigenvalues not converged in regterg
c_bands: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged in regterg
c_bands: 1 eigenvalues not converged
ethr = 1.04E-05, avg # of iterations = 20.0
negative rho (up, down): 1.265E-02 1.265E-02
total cpu time spent up to now is 78569.6 secs
total energy = -3839.05910375 Ry
Harris-Foulkes estimate = -3858.76829873 Ry
estimated scf accuracy < 142.15009932 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 92 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 16.0
negative rho (up, down): 1.221E-02 1.221E-02
total cpu time spent up to now is 80209.8 secs
total energy = -3839.97962080 Ry
Harris-Foulkes estimate = -3858.14687235 Ry
estimated scf accuracy < 119.52069058 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 93 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 18.0
negative rho (up, down): 1.227E-02 1.227E-02
total cpu time spent up to now is 81781.9 secs
total energy = -3840.00215403 Ry
Harris-Foulkes estimate = -3857.55406536 Ry
estimated scf accuracy < 116.52654185 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 94 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 20.0
negative rho (up, down): 1.513E-02 1.513E-02
total cpu time spent up to now is 83370.9 secs
total energy = -3828.32523403 Ry
Harris-Foulkes estimate = -3868.48535010 Ry
estimated scf accuracy < 452.63732427 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 95 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 14.0
negative rho (up, down): 1.169E-02 1.169E-02
total cpu time spent up to now is 85050.8 secs
total energy = -3839.66730450 Ry
Harris-Foulkes estimate = -3858.41647814 Ry
estimated scf accuracy < 123.34343909 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 96 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 14.0
negative rho (up, down): 1.280E-02 1.280E-02
total cpu time spent up to now is 86531.3 secs
total energy = -3837.85878977 Ry
Harris-Foulkes estimate = -3859.06962709 Ry
estimated scf accuracy < 149.15442811 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 97 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 16.0
negative rho (up, down): 1.335E-02 1.335E-02
total cpu time spent up to now is 88123.3 secs
total energy = -3836.99001411 Ry
Harris-Foulkes estimate = -3858.89432893 Ry
estimated scf accuracy < 168.65900393 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 98 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 19.0
negative rho (up, down): 1.455E-02 1.455E-02
total cpu time spent up to now is 89763.1 secs
total energy = -3834.28330224 Ry
Harris-Foulkes estimate = -3861.50233765 Ry
estimated scf accuracy < 255.89363859 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 99 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 19.5
negative rho (up, down): 1.170E-02 1.170E-02
total cpu time spent up to now is 91563.0 secs
total energy = -3836.66941878 Ry
Harris-Foulkes estimate = -3859.26349179 Ry
estimated scf accuracy < 189.33498796 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration #100 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 16.5
negative rho (up, down): 1.338E-02 1.338E-02
Magnetic moment per site:
atom: 1 charge: 8.3806 magn: 0.0000 constr: 0.0000
atom: 2 charge: 8.2946 magn: -0.0000 constr: 0.0000
atom: 3 charge: 8.3177 magn: -0.0000 constr: 0.0000
atom: 4 charge: 8.2635 magn: 0.0000 constr: 0.0000
atom: 5 charge: 9.0264 magn: 0.0000 constr: 0.0000
atom: 6 charge: 8.3497 magn: -0.0000 constr: 0.0000
atom: 7 charge: 8.4670 magn: 0.0000 constr: 0.0000
atom: 8 charge: 8.4829 magn: -0.0000 constr: 0.0000
atom: 9 charge: 8.4864 magn: 0.0000 constr: 0.0000
atom: 10 charge: 8.2796 magn: 0.0000 constr: 0.0000
atom: 11 charge: 8.2746 magn: 0.0000 constr: 0.0000
atom: 12 charge: 8.3494 magn: -0.0000 constr: 0.0000
atom: 13 charge: 3.2329 magn: 0.0000 constr: 0.0000
atom: 14 charge: 3.2677 magn: -0.0000 constr: 0.0000
atom: 15 charge: 3.2502 magn: -0.0000 constr: 0.0000
atom: 16 charge: 3.2735 magn: 0.0000 constr: 0.0000
atom: 17 charge: 3.3230 magn: 0.0000 constr: 0.0000
atom: 18 charge: 3.2808 magn: -0.0000 constr: 0.0000
atom: 19 charge: 3.2578 magn: 0.0000 constr: 0.0000
atom: 20 charge: 3.2670 magn: -0.0000 constr: 0.0000
atom: 21 charge: 3.2362 magn: 0.0000 constr: 0.0000
atom: 22 charge: 3.2440 magn: 0.0000 constr: 0.0000
atom: 23 charge: 3.2607 magn: 0.0000 constr: 0.0000
atom: 24 charge: 3.2463 magn: -0.0000 constr: 0.0000
atom: 25 charge: 3.2313 magn: 0.0000 constr: 0.0000
atom: 26 charge: 3.2637 magn: -0.0000 constr: 0.0000
atom: 27 charge: 3.2672 magn: 0.0000 constr: 0.0000
atom: 28 charge: 3.2446 magn: -0.0000 constr: 0.0000
atom: 29 charge: 3.2640 magn: 0.0000 constr: 0.0000
atom: 30 charge: 3.2475 magn: -0.0000 constr: 0.0000
atom: 31 charge: 3.2498 magn: 0.0000 constr: 0.0000
atom: 32 charge: 3.2381 magn: 0.0000 constr: 0.0000
atom: 33 charge: 3.2697 magn: -0.0000 constr: 0.0000
atom: 34 charge: 3.2588 magn: 0.0000 constr: 0.0000
atom: 35 charge: 3.3254 magn: 0.0000 constr: 0.0000
atom: 36 charge: 3.2800 magn: -0.0000 constr: 0.0000
atom: 37 charge: 3.2624 magn: -0.0000 constr: 0.0000
atom: 38 charge: 3.2432 magn: 0.0000 constr: 0.0000
atom: 39 charge: 3.2674 magn: 0.0000 constr: 0.0000
atom: 40 charge: 3.2462 magn: -0.0000 constr: 0.0000
atom: 41 charge: 3.2774 magn: -0.0000 constr: 0.0000
atom: 42 charge: 3.3312 magn: 0.0000 constr: 0.0000
atom: 43 charge: 3.2660 magn: -0.0000 constr: 0.0000
atom: 44 charge: 3.2612 magn: 0.0000 constr: 0.0000
atom: 45 charge: 3.2369 magn: 0.0000 constr: 0.0000
atom: 46 charge: 3.2500 magn: 0.0000 constr: 0.0000
atom: 47 charge: 3.2441 magn: -0.0000 constr: 0.0000
atom: 48 charge: 3.2626 magn: 0.0000 constr: 0.0000
atom: 49 charge: 3.2609 magn: -0.0000 constr: 0.0000
atom: 50 charge: 3.2417 magn: 0.0000 constr: 0.0000
atom: 51 charge: 3.2526 magn: -0.0000 constr: 0.0000
atom: 52 charge: 3.2692 magn: 0.0000 constr: 0.0000
atom: 53 charge: 3.2424 magn: -0.0000 constr: 0.0000
atom: 54 charge: 3.2693 magn: 0.0000 constr: 0.0000
atom: 55 charge: 3.2474 magn: 0.0000 constr: 0.0000
atom: 56 charge: 3.2353 magn: 0.0000 constr: 0.0000
atom: 57 charge: 3.2600 magn: 0.0000 constr: 0.0000
atom: 58 charge: 3.2664 magn: -0.0000 constr: 0.0000
atom: 59 charge: 3.2805 magn: -0.0000 constr: 0.0000
atom: 60 charge: 3.3359 magn: 0.0000 constr: 0.0000
atom: 61 charge: 0.8532 magn: -0.0000 constr: 0.0000
atom: 62 charge: 0.8271 magn: -0.0000 constr: 0.0000
atom: 63 charge: 0.8571 magn: 0.0000 constr: 0.0000
atom: 64 charge: 0.8540 magn: 0.0000 constr: 0.0000
atom: 65 charge: 0.8542 magn: -0.0000 constr: 0.0000
atom: 66 charge: 0.8559 magn: 0.0000 constr: 0.0000
atom: 67 charge: 0.8588 magn: 0.0000 constr: 0.0000
atom: 68 charge: 0.8586 magn: -0.0000 constr: 0.0000
atom: 69 charge: 0.8562 magn: 0.0000 constr: 0.0000
atom: 70 charge: 0.8557 magn: -0.0000 constr: 0.0000
atom: 71 charge: 0.8517 magn: 0.0000 constr: 0.0000
atom: 72 charge: 0.8533 magn: 0.0000 constr: 0.0000
atom: 73 charge: 0.8528 magn: 0.0000 constr: 0.0000
atom: 74 charge: 0.8532 magn: -0.0000 constr: 0.0000
atom: 75 charge: 0.8535 magn: -0.0000 constr: 0.0000
atom: 76 charge: 0.8544 magn: 0.0000 constr: 0.0000
atom: 77 charge: 0.8535 magn: 0.0000 constr: 0.0000
atom: 78 charge: 0.8538 magn: -0.0000 constr: 0.0000
atom: 79 charge: 0.8531 magn: 0.0000 constr: 0.0000
atom: 80 charge: 0.8530 magn: -0.0000 constr: 0.0000
atom: 81 charge: 0.8540 magn: 0.0000 constr: 0.0000
atom: 82 charge: 0.8527 magn: -0.0000 constr: 0.0000
atom: 83 charge: 0.8564 magn: 0.0000 constr: 0.0000
atom: 84 charge: 0.8558 magn: 0.0000 constr: 0.0000
atom: 85 charge: 0.8582 magn: -0.0000 constr: 0.0000
atom: 86 charge: 0.8584 magn: 0.0000 constr: 0.0000
atom: 87 charge: 0.8295 magn: -0.0000 constr: 0.0000
atom: 88 charge: 0.8317 magn: 0.0000 constr: 0.0000
atom: 89 charge: 0.8347 magn: -0.0000 constr: 0.0000
atom: 90 charge: 0.8254 magn: -0.0000 constr: 0.0000
atom: 91 charge: 0.8257 magn: 0.0000 constr: 0.0000
atom: 92 charge: 0.8291 magn: 0.0000 constr: 0.0000
atom: 93 charge: 0.8328 magn: -0.0000 constr: 0.0000
atom: 94 charge: 0.8153 magn: -0.0000 constr: 0.0000
atom: 95 charge: 0.8276 magn: -0.0000 constr: 0.0000
atom: 96 charge: 0.8308 magn: 0.0000 constr: 0.0000
atom: 97 charge: 0.8347 magn: 0.0000 constr: 0.0000
atom: 98 charge: 0.8268 magn: -0.0000 constr: 0.0000
atom: 99 charge: 0.8284 magn: -0.0000 constr: 0.0000
atom: 100 charge: 0.8342 magn: -0.0000 constr: 0.0000
atom: 101 charge: 0.8321 magn: 0.0000 constr: 0.0000
atom: 102 charge: 0.8305 magn: 0.0000 constr: 0.0000
atom: 103 charge: 0.8350 magn: 0.0000 constr: 0.0000
atom: 104 charge: 0.8308 magn: -0.0000 constr: 0.0000
atom: 105 charge: 0.8174 magn: -0.0000 constr: 0.0000
atom: 106 charge: 0.8343 magn: -0.0000 constr: 0.0000
atom: 107 charge: 0.8295 magn: -0.0000 constr: 0.0000
atom: 108 charge: 0.8243 magn: -0.0000 constr: 0.0000
atom: 109 charge: 0.8251 magn: 0.0000 constr: 0.0000
atom: 110 charge: 0.8515 magn: -0.0000 constr: 0.0000
atom: 111 charge: 0.8556 magn: 0.0000 constr: 0.0000
atom: 112 charge: 0.8544 magn: -0.0000 constr: 0.0000
atom: 113 charge: 0.8592 magn: -0.0000 constr: 0.0000
atom: 114 charge: 0.8550 magn: 0.0000 constr: 0.0000
atom: 115 charge: 0.8547 magn: -0.0000 constr: 0.0000
atom: 116 charge: 0.8527 magn: -0.0000 constr: 0.0000
atom: 117 charge: 0.8531 magn: -0.0000 constr: 0.0000
atom: 118 charge: 0.8565 magn: -0.0000 constr: 0.0000
atom: 119 charge: 0.8559 magn: -0.0000 constr: 0.0000
atom: 120 charge: 0.8527 magn: 0.0000 constr: 0.0000
atom: 121 charge: 0.8525 magn: 0.0000 constr: 0.0000
atom: 122 charge: 0.8559 magn: -0.0000 constr: 0.0000
atom: 123 charge: 0.8537 magn: -0.0000 constr: 0.0000
atom: 124 charge: 0.8545 magn: -0.0000 constr: 0.0000
atom: 125 charge: 0.8556 magn: -0.0000 constr: 0.0000
atom: 126 charge: 0.8554 magn: 0.0000 constr: 0.0000
atom: 127 charge: 0.8561 magn: -0.0000 constr: 0.0000
atom: 128 charge: 0.8522 magn: 0.0000 constr: 0.0000
atom: 129 charge: 0.8539 magn: 0.0000 constr: 0.0000
atom: 130 charge: 0.8546 magn: 0.0000 constr: 0.0000
atom: 131 charge: 0.8594 magn: -0.0000 constr: 0.0000
atom: 132 charge: 0.8566 magn: 0.0000 constr: 0.0000
atom: 133 charge: 0.4911 magn: 0.0000 constr: 0.0000
atom: 134 charge: 0.4908 magn: 0.0000 constr: 0.0000
atom: 135 charge: 0.4901 magn: -0.0000 constr: 0.0000
atom: 136 charge: 0.4900 magn: -0.0000 constr: 0.0000
atom: 137 charge: 0.4918 magn: -0.0000 constr: 0.0000
atom: 138 charge: 0.4893 magn: -0.0000 constr: 0.0000
atom: 139 charge: 0.4905 magn: 0.0000 constr: 0.0000
atom: 140 charge: 0.4901 magn: 0.0000 constr: 0.0000
atom: 141 charge: 0.4914 magn: 0.0000 constr: 0.0000
atom: 142 charge: 0.4897 magn: 0.0000 constr: 0.0000
atom: 143 charge: 0.4895 magn: 0.0000 constr: 0.0000
atom: 144 charge: 0.4900 magn: -0.0000 constr: 0.0000
atom: 145 charge: 0.4897 magn: -0.0000 constr: 0.0000
atom: 146 charge: 0.4900 magn: 0.0000 constr: 0.0000
atom: 147 charge: 0.4905 magn: -0.0000 constr: 0.0000
atom: 148 charge: 0.4904 magn: 0.0000 constr: 0.0000
atom: 149 charge: 0.4897 magn: -0.0000 constr: 0.0000
atom: 150 charge: 0.4912 magn: -0.0000 constr: 0.0000
atom: 151 charge: 0.4893 magn: 0.0000 constr: 0.0000
atom: 152 charge: 0.4912 magn: -0.0000 constr: 0.0000
atom: 153 charge: 0.4913 magn: -0.0000 constr: 0.0000
atom: 154 charge: 0.4900 magn: -0.0000 constr: 0.0000
atom: 155 charge: 0.4916 magn: -0.0000 constr: 0.0000
atom: 156 charge: 0.4896 magn: -0.0000 constr: 0.0000
total cpu time spent up to now is 93287.5 secs
total energy = -3836.87555164 Ry
Harris-Foulkes estimate = -3859.35007917 Ry
estimated scf accuracy < 171.93030279 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
End of self-consistent calculation
convergence NOT achieved after 100 iterations: stopping
Writing output data file CuBTC_1.save
init_run : 335.75s CPU 337.31s WALL ( 1 calls)
electrons : 92682.90s CPU 92950.93s WALL ( 1 calls)
Called by init_run:
wfcinit : 274.15s CPU 274.70s WALL ( 1 calls)
potinit : 7.37s CPU 7.52s WALL ( 1 calls)
Called by electrons:
c_bands : 81421.75s CPU 81567.81s WALL ( 100 calls)
sum_band : 8266.33s CPU 8337.31s WALL ( 100 calls)
v_of_rho : 490.19s CPU 491.76s WALL ( 101 calls)
newd : 2385.80s CPU 2433.43s WALL ( 101 calls)
mix_rho : 90.58s CPU 92.68s WALL ( 100 calls)
Called by c_bands:
init_us_2 : 31.55s CPU 31.96s WALL ( 402 calls)
regterg : 81192.20s CPU 81323.49s WALL ( 200 calls)
Called by sum_band:
sum_band:bec : 1.84s CPU 1.86s WALL ( 200 calls)
addusdens : 3415.66s CPU 3472.80s WALL ( 100 calls)
Called by *egterg:
h_psi : 28059.38s CPU 28094.00s WALL ( 2135 calls)
s_psi : 11124.48s CPU 11127.22s WALL ( 2135 calls)
g_psi : 8.92s CPU 8.98s WALL ( 1933 calls)
rdiaghg : 7915.52s CPU 7917.07s WALL ( 2133 calls)
Called by h_psi:
h_psi:pot : 28035.32s CPU 28069.60s WALL ( 2135 calls)
h_psi:calbec : 11815.46s CPU 11826.82s WALL ( 2135 calls)
vloc_psi : 5062.67s CPU 5083.01s WALL ( 2135 calls)
add_vuspsi : 11157.14s CPU 11159.74s WALL ( 2135 calls)
General routines
calbec : 15527.10s CPU 15541.78s WALL ( 2335 calls)
fft : 1430.14s CPU 1445.15s WALL ( 3125 calls)
ffts : 13.14s CPU 13.19s WALL ( 402 calls)
fftw : 4510.46s CPU 4531.41s WALL ( 325618 calls)
interpolate : 90.23s CPU 90.45s WALL ( 402 calls)
davcio : 1.23s CPU 19.47s WALL ( 2528 calls)
Parallel routines
fft_scatter : 3058.23s CPU 3090.44s WALL ( 329145 calls)
PWSCF : 1d 1h50m CPU 1d 1h54m WALL
This run was terminated on: 13:11:51 19Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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