[QE-users] About Fe2O3 sysdem FORCE converge
杨庆
2529455006 at qq.com
Thu Apr 14 11:08:16 CEST 2022
Dear qe users, I need your help!recently,I am doing CPMD in qe for Fe2O3,I have done the following steps:
(1)electron structure optimition
(2)ion structure optimition
I have two questions:
First:
but the second step is failed,the force,etot,ekin are fluctuated,but noe converge.and i think it is maybe my initial structure is far from Stable structure.So i relax my structure in pw.x,and the n, i use the Optimized cell to make a slab Model,then relax this big structure in pw.x too.the i copy the atomic position to cp.x do step 1 and 2 above.but the force,etot,ekin can ont converge too.and even if i reduce the emass from 400 to 100,they are not converged too.if i can relax my sysdem in pw.x and just do md in cp.x?if i can do this ,how should i set the relative parameters ,because there are smearing and starting_magnetization in pw.x but in cp.x ,they are not exist.
second:
as above say,the parameter is not converged,I have got large pressure,should i reduce it by vc-cp before md?and the parameter is not converge is relative to the pressure?
the following is my input file in cp.x and the evp.file .
&CONTROL
calculation = 'cp',
title = ' MD Simulation' ,
restart_mode = 'reset_counters',
ndr =93,ndw =94,
nstep = 50000,
iprint = 10,
isave = 10,
dt = 1.0,
tstress = .TRUE.,
tprnfor = .TRUE.,
prefix = 'al',
pseudo_dir = '/home/YangQing/111Unose/',
outdir= '/home/YangQing/111Unose/tmp/'
etot_conv_thr=1.0d-6,
ekin_conv_thr=1.0d-7,
forc_conv_thr=1.0d-3
/
&SYSTEM
ibrav= 4, nat= 40, ntyp= 4, celldm(1)=9.672185, celldm(3)=5.861321,
ecutwfc = 40,
ecutrho = 400,
nr1b=20,nr2b=20,nr3b=20
nspin=2,
vdw_corr='DFT-D',
london_s6 = 0.75,
/
&ELECTRONS
electron_dynamics = 'verlet',
electron_velocities='zero',
emass = 100,
emass_cutoff = 2.5,
/
&IONS
ion_dynamics = 'verlet',
ion_velocities='zero',
ion_temperature='nose',
tempw=300,
fnosep=5,
/
ATOMIC_SPECIES
O 15.9994 O.pbe-rrkjus.UPF
Fe 55.845 Fe.pbe-n-rrkjus_psl.0.2.4.UPF
ATOMIC_POSITIONS (crystal)
Fe 0.333330000 0.666670000 0.042000000 0 0 0
O 0.361910000 0.028630000 0.070950000 0 0 0
O 0.666730000 0.638090000 0.070950000 0 0 0
O 0.971370000 0.333270000 0.070950000 0 0 0
Fe 0.000000000 0.000000000 0.099930000 0 0 0
Fe 0.666670000 0.333330000 0.119570000 0 0 0
O 0.695250000 0.000000000 0.148540000 0 0 0
O -0.000000000 0.695250000 0.148540000 0 0 0
O 0.304750000 0.304750000 0.148540000 0 0 0
Fe 0.333337492 0.666622327 0.171721829
Fe 0.000025879 -0.000216278 0.209897303
O 0.638436173 0.666710684 0.224754937
O 0.028617572 0.361417637 0.224724973
O 0.333086051 0.971185926 0.224715874
evp:# nfi time(ps) ekinc T_cell(K) Tion(K) etot enthal econs econt Volume Pressure(GPa) EXX EVDW
1 1.209442E-05 4.427985E-10 0.000000E+00 6.013527E-05 -655.53321568 -655.53321568 -655.53321567 -655.53321567 2.138038E+03 451.07740
2 2.418884E-05 1.959757E-06 0.000000E+00 4.789356E-04 -655.53214040 -655.53214040 -655.53214033 -655.53213837 2.138038E+03 451.08119
3 3.628326E-05 5.101158E-06 0.000000E+00 1.228347E-03 -655.53093436 -655.53093436 -655.53093418 -655.53092908 2.138038E+03 451.08116
4 4.837769E-05 5.515293E-06 0.000000E+00 2.182674E-03 -655.52863322 -655.52863322 -655.52863291 -655.52862740 2.138038E+03 451.15026
5 6.047211E-05 3.388820E-06 0.000000E+00 3.273201E-03 -655.53321606 -655.53321606 -655.53321560 -655.53321221 2.138038E+03 451.04469
6 7.256653E-05 1.435772E-06 0.000000E+00 4.470802E-03 -655.53321624 -655.53321624 -655.53321560 -655.53321416 2.138038E+03 451.09025
7 8.466095E-05 2.044603E-06 0.000000E+00 5.725044E-03 -655.53338089 -655.53338089 -655.53338008 -655.53337803 2.138038E+03 451.09962
8 9.675537E-05 3.689591E-06 0.000000E+00 6.993080E-03 -655.52937989 -655.52937989 -655.52937889 -655.52937520 2.138038E+03 451.10591
9 1.088498E-04 4.726224E-06 0.000000E+00 8.188382E-03 -655.53095833 -655.53095833 -655.53095716 -655.53095244 2.138038E+03 451.08397
10 1.209442E-04 7.320059E-06 0.000000E+00 9.360416E-03 -655.53191675 -655.53191675 -655.53191542 -655.53190810 2.138038E+03 451.09711
11 1.330386E-04 8.601086E-06 0.000000E+00 1.053273E-02 -655.52742896 -655.52742896 -655.52742746 -655.52741886 2.138038E+03 451.12524
12 1.451331E-04 7.561896E-06 0.000000E+00 1.164961E-02 -655.52598326 -655.52598326 -655.52598160 -655.52597404 2.138038E+03 451.13785
13 1.572275E-04 5.951578E-06 0.000000E+00 1.269513E-02 -655.53363814 -655.53363814 -655.53363633 -655.53363038 2.138038E+03 451.05652
14 1.693219E-04 4.943946E-06 0.000000E+00 1.369268E-02 -655.53100753 -655.53100753 -655.53100558 -655.53100064 2.138038E+03 451.12477
15 1.814163E-04 5.352309E-06 0.000000E+00 1.462611E-02 -655.53034805 -655.53034805 -655.53034597 -655.53034061 2.138038E+03 451.07976
16 1.935107E-04 5.297096E-06 0.000000E+00 1.545432E-02 -655.53341503 -655.53341503 -655.53341283 -655.53340753 2.138038E+03 451.08453
17 2.056052E-04 5.017530E-06 0.000000E+00 1.620779E-02 -655.53580260 -655.53580260 -655.53580029 -655.53579527 2.138038E+03 451.08137
18 2.176996E-04 5.040684E-06 0.000000E+00 1.689894E-02 -655.53329933 -655.53329933 -655.53329692 -655.53329188 2.138038E+03 451.07388
19 2.297940E-04 6.391033E-06 0.000000E+00 1.757475E-02 -655.53495278 -655.53495278 -655.53495028 -655.53494389 2.138038E+03 451.06434
20 2.418884E-04 6.244264E-06 0.000000E+00 1.819279E-02 -655.53219962 -655.53219962 -655.53219703 -655.53219078 2.138038E+03 451.09528
21 2.539829E-04 4.887425E-06 0.000000E+00 1.874105E-02 -655.53220327 -655.53220327 -655.53220060 -655.53219571 2.138038E+03 451.09117
22 2.660773E-04 4.769317E-06 0.000000E+00 1.926632E-02 -655.52540383 -655.52540383 -655.52540108 -655.52539631 2.138038E+03 451.14288
23 2.781717E-04 4.377049E-06 0.000000E+00 1.976052E-02 -655.52799266 -655.52799266 -655.52798984 -655.52798546 2.138038E+03 451.10798
24 2.902661E-04 4.759776E-06 0.000000E+00 2.019745E-02 -655.52720597 -655.52720597 -655.52720309 -655.52719833 2.138038E+03 451.11863
25 3.023605E-04 4.775946E-06 0.000000E+00 2.057815E-02 -655.53230039 -655.53230039 -655.53229746 -655.53229268 2.138038E+03 451.09109
26 3.144550E-04 4.903412E-06 0.000000E+00 2.093815E-02 -655.53240294 -655.53240294 -655.53239995 -655.53239505 2.138038E+03 451.10384
27 3.265494E-04 6.061038E-06 0.000000E+00 2.127424E-02 -655.52820287 -655.52820287 -655.52819984 -655.52819377 2.138038E+03 451.10803
28 3.386438E-04 6.380108E-06 0.000000E+00 2.157264E-02 -655.53020991 -655.53020991 -655.53020683 -655.53020045 2.138038E+03 451.08834
29 3.507382E-04 4.451595E-06 0.000000E+00 2.182125E-02 -655.53031110 -655.53031110 -655.53030799 -655.53030354 2.138038E+03 451.10282
30 3.628326E-04 2.824358E-06 0.000000E+00 2.201272E-02 -655.53652820 -655.53652820 -655.53652506 -655.53652224 2.138038E+03 451.05545
31 3.749271E-04 5.006324E-06 0.000000E+00 2.218392E-02 -655.53541070 -655.53541070 -655.53540754 -655.53540254 2.138038E+03 451.07392
32 3.870215E-04 7.467492E-06 0.000000E+00 2.235398E-02 -655.53120981 -655.53120981 -655.53120663 -655.53119916 2.138038E+03 451.10841
33 3.991159E-04 6.024380E-06 0.000000E+00 2.250814E-02 -655.53512561 -655.53512561 -655.53512241 -655.53511638 2.138038E+03 451.06402
34 4.112103E-04 2.797069E-06 0.000000E+00 2.265119E-02 -655.53091489 -655.53091489 -655.53091166 -655.53090886 2.138038E+03 451.10132
35 4.233048E-04 1.524447E-06 0.000000E+00 2.281375E-02 -655.52869654 -655.52869654 -655.52869329 -655.52869177 2.138038E+03 451.11548
36 4.353992E-04 2.465519E-06 0.000000E+00 2.294776E-02 -655.53003366 -655.53003366 -655.53003039 -655.53002793 2.138038E+03 451.07870
37 4.474936E-04 4.473792E-06 0.000000E+00 2.305008E-02 -655.52526350 -655.52526350 -655.52526022 -655.52525574 2.138038E+03 451.15059
38 4.595880E-04 7.285398E-06 0.000000E+00 2.315766E-02 -655.52711532 -655.52711532 -655.52711202 -655.52710473 2.138038E+03 451.10529
39 4.716824E-04 7.460645E-06 0.000000E+00 2.324032E-02 -655.53130794 -655.53130794 -655.53130462 -655.53129716 2.138038E+03 451.09982
40 4.837769E-04 4.003520E-06 0.000000E+00 2.326959E-02 -655.53512477 -655.53512477 -655.53512146 -655.53511745 2.138038E+03 451.07811
41 4.958713E-04 1.832438E-06 0.000000E+00 2.331428E-02 -655.53512552 -655.53512552 -655.53512219 -655.53512036 2.138038E+03 451.06948
42 5.079657E-04 1.238105E-06 0.000000E+00 2.339646E-02 -655.53092160 -655.53092160 -655.53091826 -655.53091702 2.138038E+03 451.10187
43 5.200601E-04 1.352936E-06 0.000000E+00 2.343645E-02 -655.53006122 -655.53006122 -655.53005788 -655.53005653 2.138038E+03 451.08527
44 5.321546E-04 3.332193E-06 0.000000E+00 2.343948E-02 -655.53212145 -655.53212145 -655.53211811 -655.53211477 2.138038E+03 451.07134
45 5.442490E-04 5.903364E-06 0.000000E+00 2.345045E-02 -655.53606091 -655.53606091 -655.53605757 -655.53605167 2.138038E+03 451.07530
46 5.563434E-04 6.310505E-06 0.000000E+00 2.346936E-02 -655.53025878 -655.53025878 -655.53025543 -655.53024912 2.138038E+03 451.09928
47 5.684378E-04 5.420946E-06 0.000000E+00 2.351109E-02 -655.52548923 -655.52548923 -655.52548587 -655.52548045 2.138038E+03 451.13552
48 5.805322E-04 4.025246E-06 0.000000E+00 2.353505E-02 -655.52804182 -655.52804182 -655.52803847 -655.52803444 2.138038E+03 451.10784
49 5.926267E-04 3.029297E-06 0.000000E+00 2.355489E-02 -655.52804428 -655.52804428 -655.52804092 -655.52803789 2.138038E+03 451.12015
50 6.047211E-04 2.307335E-06 0.000000E+00 2.356322E-02 -655.53666405 -655.53666405 -655.53666069 -655.53665838 2.138038E+03 451.04918
51 6.168155E-04 2.019064E-06 0.000000E+00 2.357633E-02 -655.53109622 -655.53109622 -655.53109286 -655.53109084 2.138038E+03 451.13021
52 6.289099E-04 3.131306E-06 0.000000E+00 2.359641E-02 -655.53346552 -655.53346552 -655.53346216 -655.53345902 2.138038E+03 451.06292
53 6.410043E-04 3.790362E-06 0.000000E+00 2.355034E-02 -655.53559430 -655.53559430 -655.53559095 -655.53558715 2.138038E+03 451.07305
54 6.530988E-04 4.227443E-06 0.000000E+00 2.350884E-02 -655.53341864 -655.53341864 -655.53341529 -655.53341106 2.138038E+03 451.07864
55 6.651932E-04 4.306007E-06 0.000000E+00 2.351020E-02 -655.52732289 -655.52732289 -655.52731954 -655.52731523 2.138038E+03 451.11989
56 6.772876E-04 3.621355E-06 0.000000E+00 2.349086E-02 -655.53045692 -655.53045692 -655.53045357 -655.53044995 2.138038E+03 451.07747
57 6.893820E-04 3.214427E-06 0.000000E+00 2.349037E-02 -655.52831726 -655.52831726 -655.52831391 -655.52831070 2.138038E+03 451.12247
58 7.014765E-04 3.788039E-06 0.000000E+00 2.352621E-02 -655.52611910 -655.52611910 -655.52611575 -655.52611196 2.138038E+03 451.13033
59 7.135709E-04 3.568466E-06 0.000000E+00 2.353021E-02 -655.53046176 -655.53046176 -655.53045840 -655.53045483 2.138038E+03 451.07116
60 7.256653E-04 3.231092E-06 0.000000E+00 2.351522E-02 -655.53046480 -655.53046480 -655.53046144 -655.53045821 2.138038E+03 451.10395
61 7.377597E-04 4.434761E-06 0.000000E+00 2.351164E-02 -655.53338605 -655.53338605 -655.53338270 -655.53337826 2.138038E+03 451.08836
62 7.498541E-04 4.330750E-06 0.000000E+00 2.345824E-02 -655.53511115 -655.53511115 -655.53510781 -655.53510348 2.138038E+03 451.06426
63 7.619486E-04 4.011318E-06 0.000000E+00 2.340988E-02 -655.53661196 -655.53661196 -655.53660863 -655.53660461 2.138038E+03 451.05678
64 7.740430E-04 4.319475E-06 0.000000E+00 2.340095E-02 -655.53226036 -655.53226036 -655.53225703 -655.53225271 2.138038E+03 451.10133
65 7.861374E-04 3.267563E-06 0.000000E+00 2.338367E-02 -655.53226001 -655.53226001 -655.53225668 -655.53225341 2.138038E+03 451.08453
66 7.982318E-04 2.078107E-06 0.000000E+00 2.336908E-02 -655.52806374 -655.52806374 -655.52806041 -655.52805833 2.138038E+03 451.12225
67 8.103262E-04 1.604730E-06 0.000000E+00 2.336394E-02 -655.53047646 -655.53047646 -655.53047313 -655.53047152 2.138038E+03 451.07546
68 8.224207E-04 2.336826E-06 0.000000E+00 2.335002E-02 -655.52538738 -655.52538738 -655.52538405 -655.52538171 2.138038E+03 451.14914
69 8.345151E-04 4.505088E-06 0.000000E+00 2.333864E-02 -655.52990208 -655.52990208 -655.52989875 -655.52989425 2.138038E+03 451.07714
70 8.466095E-04 5.990235E-06 0.000000E+00 2.334567E-02 -655.52833700 -655.52833700 -655.52833367 -655.52832768 2.138038E+03 451.11917
71 8.587039E-04 5.269851E-06 0.000000E+00 2.335165E-02 -655.52833422 -655.52833422 -655.52833089 -655.52832562 2.138038E+03 451.10569
72 8.707984E-04 3.015579E-06 0.000000E+00 2.331952E-02 -655.53454830 -655.53454830 -655.53454498 -655.53454196 2.138038E+03 451.05747
73 8.828928E-04 1.575546E-06 0.000000E+00 2.327035E-02 -655.53454929 -655.53454929 -655.53454598 -655.53454440 2.138038E+03 451.08142
74 8.949872E-04 1.833843E-06 0.000000E+00 2.323008E-02 -655.53663145 -655.53663145 -655.53662814 -655.53662630 2.138038E+03 451.05816
75 9.070816E-04 2.548989E-06 0.000000E+00 2.320387E-02 -655.53002598 -655.53002598 -655.53002268 -655.53002013 2.138038E+03 451.12373
76 9.191760E-04 4.021881E-06 0.000000E+00 2.319888E-02 -655.53051673 -655.53051673 -655.53051342 -655.53050940 2.138038E+03 451.07631
77 9.312705E-04 4.802911E-06 0.000000E+00 2.319526E-02 -655.53346663 -655.53346663 -655.53346332 -655.53345852 2.138038E+03 451.05437
78 9.433649E-04 4.171698E-06 0.000000E+00 2.316885E-02 -655.52934642 -655.52934642 -655.52934312 -655.52933894 2.138038E+03 451.11512
79 9.554593E-04 3.452960E-06 0.000000E+00 2.312571E-02 -655.52935091 -655.52935091 -655.52934761 -655.52934416 2.138038E+03 451.10129
80 9.675537E-04 2.301590E-06 0.000000E+00 2.308280E-02 -655.53229020 -655.53229020 -655.53228692 -655.53228461 2.138038E+03 451.09403
81 9.796482E-04 1.349247E-06 0.000000E+00 2.306465E-02 -655.53092390 -655.53092390 -655.53092062 -655.53091927 2.138038E+03 451.09339
82 9.917426E-04 1.531968E-06 0.000000E+00 2.308952E-02 -655.52874690 -655.52874690 -655.52874361 -655.52874208 2.138038E+03 451.11549
83 1.003837E-03 2.642905E-06 0.000000E+00 2.312288E-02 -655.52836543 -655.52836543 -655.52836214 -655.52835950 2.138038E+03 451.09702
84 1.015931E-03 3.330172E-06 0.000000E+00 2.309713E-02 -655.53110114 -655.53110114 -655.53109785 -655.53109452 2.138038E+03 451.09582
85 1.028026E-03 3.702737E-06 0.000000E+00 2.303432E-02 -655.53204207 -655.53204207 -655.53203879 -655.53203509 2.138038E+03 451.10244
86 1.040120E-03 5.438610E-06 0.000000E+00 2.302022E-02 -655.53204820 -655.53204820 -655.53204492 -655.53203948 2.138038E+03 451.08789
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