[QE-users] Error about incorrect atomic position for ESM
Tom Demeyere
T.Demeyere at soton.ac.uk
Mon Sep 19 16:27:12 CEST 2022
Dear Jibiao Li,
Your unit cell is too small, when ESM is activated the cell goes from -c/2 to c/2, which in your case is approximately -7 Bohr to 7 Bohr if I am not mistaken.
You should also have a look at your k-points (c axis), I think you will also get an error about that.
Best regards,
Tom Demeyere
On 19 Sep 2022, at 12:54, Jibiao Li <jibiaoli at foxmail.com<mailto:jibiaoli at foxmail.com>> wrote:
CAUTION: This e-mail originated outside the University of Southampton.
Dear all,
I try to relax a structure with ESM, but I got an error below
number of k points= 12 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.0000000 0.0000000 0.4993936), wk = 0.2500000
k( 3) = ( 0.0000000 0.0000000 -0.9987873), wk = 0.1250000
k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.1250000
k( 5) = ( 0.0000000 -0.5773503 0.4993936), wk = 0.2500000
k( 6) = ( 0.0000000 -0.5773503 -0.9987873), wk = 0.1250000
k( 7) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.1250000
k( 8) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.1250000
k( 9) = ( 0.5000000 -0.2886751 0.4993936), wk = 0.2500000
k( 10) = ( -0.5000000 -0.2886751 0.4993936), wk = 0.2500000
k( 11) = ( 0.5000000 -0.2886751 -0.9987873), wk = 0.1250000
k( 12) = ( -0.5000000 -0.2886751 -0.9987873), wk = 0.1250000
Dense grid: 1344013 G-vectors FFT dimensions: ( 192, 192, 96)
Smooth grid: 389147 G-vectors FFT dimensions: ( 120, 120, 60)
Estimated max dynamical RAM per process > 377.41 MB
Estimated total dynamical RAM > 11.79 GB
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine esm_check (1):
incorrect atomic position for ESM
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
I examined the whole input file, but found no mistakes. The input file is shown below and included as the attachment.
Any idea to crack this problem?
&CONTROL
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
prefix = 'bt' ,
nstep = 199,
tstress = .true. ,
tprnfor = .true. ,
lfcp = .TRUE.,
/
&SYSTEM
ibrav = 4,
celldm(1) = 28.03332990783,
celldm(3) = 0.5006071,
nat = 80,
ntyp = 4,
ecutwfc = 45 ,
ecutrho = 411 ,
input_dft = 'sla+pw+ggx+vdw1' ,
occupations = 'smearing' ,
degauss = 0.02D0 ,
smearing = 'methfessel-paxton' ,
assume_isolated = 'esm',
esm_bc = 'bc3',
/
&ELECTRONS
electron_maxstep = 299,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
&CELL
/
&FCP
fcp_mu = -5.219576,
fcp_dynamics = 'bfgs',
fcp_tempw = 1,
freeze_all_atoms= .FALSE.,
/
ATOMIC_SPECIES
Br 79.9100 Br.pbe-dn-kjpaw_psl.1.0.0.UPF
F 18.9980 F.pbe-n-kjpaw_psl.1.0.0.UPF
P 30.9740 P.pbe-nl-kjpaw_psl.1.0.0.UPF
C 12.0100 C.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
Br 4.8857064708 11.7768394079 3.9407468281
F 3.8197174274 4.4597110794 4.7181716817
F 6.1744957101 4.3394270012 4.7152037304
F 4.8931069224 2.3705875468 4.5561838920
P 4.9650890846 3.8015572354 3.7192840419
F 3.7566375831 3.2595433439 2.7242934995
F 6.1097595794 3.1430454823 2.7198097728
F 5.0367554331 5.2311497524 2.8808884101
C 0.0000000000 0.0000000000 0.0000000000 0 0 0
C 1.2361900607 0.7170517096 -0.0138171839
C 2.4745523828 0.0073581771 -0.0448272197
C 3.7101907474 0.7241136134 -0.0572176935
C 4.9461994089 0.0101040361 -0.0863797199
C 6.1820578624 0.7251457619 -0.0828109698
C 7.4176619616 0.0089705107 -0.0883946780
C 8.6551903712 0.7202023957 -0.0603186182
C 9.8909505105 0.0053753049 -0.0427731456
C 11.1279529839 0.7166862952 -0.0121655509
C 12.3628679472 0.0029247779 -0.0025228560
C 13.5985969881 0.7147863623 0.0110001690
C -1.2342764689 2.1429530459 0.0181043859
C 0.0024003497 2.8577643822 0.0204839124
C 1.2401865535 2.1458894037 0.0013599653
C 2.4761630563 2.8595809474 0.0015451766
C 3.7122363408 2.1496027948 -0.0273663690
C 4.9464737546 2.8630747660 -0.0146793099
C 6.1806980931 2.1502829260 -0.0463756610
C 7.4161500403 2.8612203653 -0.0218290368
C 8.6518314190 2.1481555526 -0.0336305043
C 9.8901607936 2.8587098803 -0.0048730476
C 11.1267472325 2.1438196754 0.0019971875
C 12.3636445079 2.8569763878 0.0200815823
C -2.4711937241 4.2853488039 0.0249202360
C -1.2338369649 4.9991066858 0.0365309494
C 0.0032481085 4.2854945862 0.0352579279
C 1.2415393747 4.9980020840 0.0529725484
C 2.4769033437 4.2857833200 0.0429444112
C 3.7119127277 4.9978396952 0.0675414101
C 4.9462507117 4.2856397140 0.0404226256
C 6.1801544254 4.9984549476 0.0632981383
C 7.4150498301 4.2864649840 0.0325796465
C 8.6507650586 4.9981049219 0.0451196154
C 9.8889676933 4.2857170240 0.0212735505
C 11.1261803200 4.9991355997 0.0312193338
C -3.7077605676 6.4273122556 0.0502024657
C -2.4707707909 7.1413755217 0.0579266693
C -1.2338320314 6.4271914837 0.0527292585
C 0.0035270392 7.1403619794 0.0751485318
C 1.2400808211 6.4260958758 0.0786314435
C 2.4766161323 7.1389471757 0.1093129145
C 3.7110817006 6.4224940502 0.1055736985
C 4.9461572831 7.1379282005 0.1291761472
C 6.1814691185 6.4227956617 0.1076923856
C 7.4164285695 7.1381818651 0.1180161778
C 8.6530876314 6.4255094881 0.0820559688
C 9.8895104371 7.1400398116 0.0808612137
C -4.9443461491 8.5682115418 0.1112338937
C -3.7077546465 9.2834166091 0.1054738699
C -2.4708750334 8.5694590592 0.0812215343
C -1.2340998158 9.2837141630 0.0935732776
C 0.0026467008 8.5687481228 0.0961884153
C 1.2390053120 9.2823526931 0.1257256553
C 2.4752913601 8.5672098249 0.1377526017
C 3.7104092166 9.2814910408 0.1683633344
C 4.9455242075 8.5646106959 0.1639022560
C 6.1810320547 9.2797968930 0.1812835417
C 7.4170311281 8.5658219451 0.1560512784
C 8.6534519955 9.2807854615 0.1528772627
C -6.1813449556 10.7086618913 0.1767895913
C -4.9446616408 11.4244280124 0.1633881046
C -3.7077392754 10.7114996002 0.1300302244
C -2.4712557593 11.4275338898 0.1223106464
C -1.2345466857 10.7120855486 0.1099089414
C 0.0019510066 11.4259908842 0.1241121465
C 1.2386816088 10.7107204043 0.1391473407
C 2.4748267037 11.4228996714 0.1720290525
C 3.7096081115 10.7080418335 0.1894854994
C 4.9453339628 11.4206956373 0.2114298160
C 6.1802465576 10.7059532510 0.2075739383
C 7.4159381224 11.4189623464 0.2098980144
K_POINTS automatic
2 2 4 0 0 0
________________________________
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
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