[Pw_forum] errors about scf under electric field
H*X
85904751 at qq.com
Fri Jun 9 13:48:25 CEST 2017
Dear all, When I do scf calculation for a heterostructure under uniform electric field, some errors happen. The following is my scf.in and scf.out files:
&CONTROL
calculation = 'scf',
outdir = '//data/'
pseudo_dir = '//qe-6.0/pseudo',
lelfield=.true.,
nberrycyc=3,
prefix = '***'
/
&SYSTEM
ibrav = 0,
nat = 28,
ntyp = 3,
ecutwfc = 70.0,
ecutrho = 280
/
&ELECTRONS
conv_thr = 1.D-6,
mixing_beta = 0.5D0,
startingwfc='random',
efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.02d0
/
ATOMIC_SPECIES
* 1.0 *.pbe-mt_fhi.UPF
** 1.0 **.pbe-mt_fhi.UPF
*** 1.0 ***.pbe-mt_fhi.UPF
CELL_PARAMETERS angstrom
4.400590572 0.000095338 0.032721075
0.000033188 13.128073302 0.014943051
0.182165326 0.028428174 26.459295624
ATOMIC_POSITIONS crystal
* 0.581086857 -0.004903724 0.095495745
* 0.579315057 0.243680089 0.098466633
* 0.581283848 0.492423122 0.094592033
* 0.581843824 0.743729194 0.092223582
* 0.411717177 -0.009302323 0.176533231
* 0.412121835 0.243893804 0.179580443
&* 0.412137506 0.495982443 0.175657280
* 0.411606950 0.742791885 0.173384601
* 0.074684206 0.116988808 0.178214167
* 0.073716780 0.370460885 0.177455665
* 0.069524209 0.619511392 0.172426598
* 0.069810965 0.866487173 0.173127017
* -0.079894165 0.119685577 0.097277232
* -0.079785176 0.367682455 0.096481848
* -0.081432153 0.617913892 0.091200597
* -0.080767965 0.869601279 0.091867617
* 0.090496586 0.249737876 0.404898175
* 0.090089714 0.582274289 0.404428258
* 0.090271532 0.918129483 0.404526570
* 0.602472490 0.084681141 0.297657979
* 0.600918028 0.416090605 0.298237510
* 0.592586348 0.750695853 0.300513866
* 0.530383586 0.083674416 0.401028959
* 0.529366318 0.416513642 0.401470735
* 0.525080269 0.750070682 0.403762565
* 0.039360326 0.250522574 0.302456207
* 0.037066952 0.583842241 0.301570174
* 0.036938095 0.917141248 0.301752712
K_POINTS {automatic}
15 5 1 0 0 0
Parallel version (MPI), running on 24 processors
R & G space division: proc/nbgrp/npool/nimage = 24
Waiting for input...
Reading input from standard input
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
file Sn.pbe-mt_fhi.UPF: wavefunction(s) 5d 4f renormalized
file Se.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized
file P.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized
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 191 191 56 33995 33995 5456
Max 192 192 57 34009 34009 5465
Sum 4597 4597 1355 815981 815981 131025
bravais-lattice index = 0
lattice parameter (alat) = 8.3161 a.u.
unit-cell volume = 10314.8776 (a.u.)^3
number of atoms/cell = 28
number of atomic types = 3
number of electrons = 140.00
number of Kohn-Sham states= 70
kinetic-energy cutoff = 70.0000 Ry
charge density cutoff = 280.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Using Berry phase electric field
In a.u.(Ry) cartesian system of reference
0.0000000000
0.0000000000
0.0200000000
In a.u.(Ry) crystal system of reference
0.0001487081
0.0000227650
0.0199995145
Number of iterative cycles: 3
celldm(1)= 8.316141 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.999972 0.000022 0.007435 )
a(2) = ( 0.000008 2.983170 0.003396 )
a(3) = ( 0.041395 0.006460 6.012503 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000079 0.000005 -0.006885 )
b(2) = ( -0.000005 0.335214 -0.000360 )
b(3) = ( -0.001237 -0.000189 0.166329 )
PseudoPot. # 1 for * read from file:
//qe-6.0/pseudo/*.pbe-mt_fhi.UPF
MD5 check sum: c8229872f1b50076eeaf5282003891c9
Pseudo is Norm-conserving, Zval = 4.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 547 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 3
PseudoPot. # 2 for * read from file:
//qe-6.0/pseudo/*.pbe-mt_fhi.UPF
MD5 check sum: 9f5eeb2c03cdb8d988106d0b99ed4143
Pseudo is Norm-conserving, Zval = 6.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 533 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
PseudoPot. # 3 for * read from file:
//qe-6.0/pseudo/*.pbe-mt_fhi.UPF
MD5 check sum: 7191c457fb61afa58d0f00d0e4a443c1
Pseudo is Norm-conserving, Zval = 5.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 499 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
atomic species valence mass pseudopotential
* 4.00 1.00000 Sn( 1.00)
* 6.00 1.00000 Se( 1.00)
* 5.00 1.00000 P( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 P tau( 1) = ( 0.5850238 -0.0139992 0.5784724 )
2 P tau( 2) = ( 0.5833769 0.7275878 0.5971658 )
3 P tau( 3) = ( 0.5851871 1.4696056 0.5747290 )
4 P tau( 4) = ( 0.5856509 2.2192791 0.5613462 )
5 P tau( 5) = ( 0.4190132 -0.0266011 1.0644363 )
6 P tau( 6) = ( 0.4195459 0.7287457 1.0836204 )
7 P tau( 7) = ( 0.4194011 1.4807437 1.0608885 )
8 P tau( 8) = ( 0.4187783 2.2170035 1.0480581 )
9 P tau( 9) = ( 0.0820601 0.3501504 1.0724658 )
10 P tau( 10) = ( 0.0810632 1.1062958 1.0687588 )
11 P tau( 11) = ( 0.0766645 1.8492233 1.0393360 )
12 P tau( 12) = ( 0.0769821 2.5859986 1.0443880 )
13 P tau( 13) = ( -0.0758643 0.3576691 0.5846920 )
14 P tau( 14) = ( -0.0757864 1.0974809 0.5807527 )
15 P tau( 15) = ( -0.0776500 1.8439297 0.5498366 )
16 P tau( 16) = ( -0.0769564 2.5947603 0.5547066 )
17 Sn tau( 17) = ( 0.1072565 0.7476281 2.4359724 )
18 Sn tau( 18) = ( 0.1068327 1.7396378 2.4342732 )
19 Sn tau( 19) = ( 0.1070211 2.7415516 2.4360060 )
20 Sn tau( 20) = ( 0.6147779 0.2545541 1.7944367 )
21 Sn tau( 21) = ( 0.6132500 1.2432087 1.7990349 )
22 Sn tau( 22) = ( 0.6050153 2.2414076 1.8137957 )
23 Se tau( 23) = ( 0.5469700 0.2522171 2.4154156 )
24 Se tau( 24) = ( 0.5459735 1.2451360 2.4191944 )
25 Se tau( 25) = ( 0.5417850 2.2402081 2.4340748 )
26 Se tau( 26) = ( 0.0518812 0.7493062 1.8196622 )
27 Se tau( 27) = ( 0.0495537 1.7436497 1.8154497 )
28 Se tau( 28) = ( 0.0494349 2.7379385 1.8176780 )
number of k points= 75
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0266667
k( 2) = ( -0.0000009 0.0670429 -0.0000720), wk = 0.0266667
k( 3) = ( -0.0000018 0.1340857 -0.0001441), wk = 0.0266667
k( 4) = ( -0.0000028 0.2011286 -0.0002161), wk = 0.0266667
k( 5) = ( -0.0000037 0.2681714 -0.0002881), wk = 0.0266667
k( 6) = ( 0.0666719 0.0000004 -0.0004590), wk = 0.0266667
k( 7) = ( 0.0666710 0.0670432 -0.0005310), wk = 0.0266667
k( 8) = ( 0.0666701 0.1340861 -0.0006031), wk = 0.0266667
k( 9) = ( 0.0666692 0.2011289 -0.0006751), wk = 0.0266667
k( 10) = ( 0.0666683 0.2681718 -0.0007471), wk = 0.0266667
k( 11) = ( 0.1333438 0.0000007 -0.0009180), wk = 0.0266667
k( 12) = ( 0.1333429 0.0670436 -0.0009901), wk = 0.0266667
k( 13) = ( 0.1333420 0.1340864 -0.0010621), wk = 0.0266667
k( 14) = ( 0.1333411 0.2011293 -0.0011341), wk = 0.0266667
k( 15) = ( 0.1333402 0.2681721 -0.0012061), wk = 0.0266667
k( 16) = ( 0.2000158 0.0000011 -0.0013771), wk = 0.0266667
k( 17) = ( 0.2000149 0.0670439 -0.0014491), wk = 0.0266667
k( 18) = ( 0.2000139 0.1340868 -0.0015211), wk = 0.0266667
k( 19) = ( 0.2000130 0.2011296 -0.0015931), wk = 0.0266667
k( 20) = ( 0.2000121 0.2681725 -0.0016652), wk = 0.0266667
k( 21) = ( 0.2666877 0.0000014 -0.0018361), wk = 0.0266667
k( 22) = ( 0.2666868 0.0670443 -0.0019081), wk = 0.0266667
k( 23) = ( 0.2666859 0.1340871 -0.0019801), wk = 0.0266667
k( 24) = ( 0.2666849 0.2011300 -0.0020522), wk = 0.0266667
k( 25) = ( 0.2666840 0.2681728 -0.0021242), wk = 0.0266667
k( 26) = ( 0.3333596 0.0000018 -0.0022951), wk = 0.0266667
k( 27) = ( 0.3333587 0.0670446 -0.0023671), wk = 0.0266667
k( 28) = ( 0.3333578 0.1340875 -0.0024391), wk = 0.0266667
k( 29) = ( 0.3333569 0.2011303 -0.0025112), wk = 0.0266667
k( 30) = ( 0.3333559 0.2681732 -0.0025832), wk = 0.0266667
k( 31) = ( 0.4000315 0.0000021 -0.0027541), wk = 0.0266667
k( 32) = ( 0.4000306 0.0670450 -0.0028261), wk = 0.0266667
k( 33) = ( 0.4000297 0.1340878 -0.0028982), wk = 0.0266667
k( 34) = ( 0.4000288 0.2011307 -0.0029702), wk = 0.0266667
k( 35) = ( 0.4000279 0.2681735 -0.0030422), wk = 0.0266667
k( 36) = ( 0.4667035 0.0000025 -0.0032131), wk = 0.0266667
k( 37) = ( 0.4667025 0.0670453 -0.0032852), wk = 0.0266667
k( 38) = ( 0.4667016 0.1340882 -0.0033572), wk = 0.0266667
k( 39) = ( 0.4667007 0.2011310 -0.0034292), wk = 0.0266667
k( 40) = ( 0.4666998 0.2681739 -0.0035012), wk = 0.0266667
k( 41) = ( 0.5333754 0.0000028 -0.0036722), wk = 0.0266667
k( 42) = ( 0.5333745 0.0670457 -0.0037442), wk = 0.0266667
k( 43) = ( 0.5333735 0.1340885 -0.0038162), wk = 0.0266667
k( 44) = ( 0.5333726 0.2011314 -0.0038882), wk = 0.0266667
k( 45) = ( 0.5333717 0.2681743 -0.0039603), wk = 0.0266667
k( 46) = ( 0.6000473 0.0000032 -0.0041312), wk = 0.0266667
k( 47) = ( 0.6000464 0.0670460 -0.0042032), wk = 0.0266667
k( 48) = ( 0.6000455 0.1340889 -0.0042752), wk = 0.0266667
k( 49) = ( 0.6000446 0.2011318 -0.0043472), wk = 0.0266667
k( 50) = ( 0.6000436 0.2681746 -0.0044193), wk = 0.0266667
k( 51) = ( 0.6667192 0.0000035 -0.0045902), wk = 0.0266667
k( 52) = ( 0.6667183 0.0670464 -0.0046622), wk = 0.0266667
k( 53) = ( 0.6667174 0.1340893 -0.0047342), wk = 0.0266667
k( 54) = ( 0.6667165 0.2011321 -0.0048063), wk = 0.0266667
k( 55) = ( 0.6667156 0.2681750 -0.0048783), wk = 0.0266667
k( 56) = ( 0.7333911 0.0000039 -0.0050492), wk = 0.0266667
k( 57) = ( 0.7333902 0.0670467 -0.0051212), wk = 0.0266667
k( 58) = ( 0.7333893 0.1340896 -0.0051933), wk = 0.0266667
k( 59) = ( 0.7333884 0.2011325 -0.0052653), wk = 0.0266667
k( 60) = ( 0.7333875 0.2681753 -0.0053373), wk = 0.0266667
k( 61) = ( 0.8000631 0.0000042 -0.0055082), wk = 0.0266667
k( 62) = ( 0.8000622 0.0670471 -0.0055803), wk = 0.0266667
k( 63) = ( 0.8000612 0.1340900 -0.0056523), wk = 0.0266667
k( 64) = ( 0.8000603 0.2011328 -0.0057243), wk = 0.0266667
k( 65) = ( 0.8000594 0.2681757 -0.0057963), wk = 0.0266667
k( 66) = ( 0.8667350 0.0000046 -0.0059672), wk = 0.0266667
k( 67) = ( 0.8667341 0.0670475 -0.0060393), wk = 0.0266667
k( 68) = ( 0.8667332 0.1340903 -0.0061113), wk = 0.0266667
k( 69) = ( 0.8667322 0.2011332 -0.0061833), wk = 0.0266667
k( 70) = ( 0.8667313 0.2681760 -0.0062553), wk = 0.0266667
k( 71) = ( 0.9334069 0.0000050 -0.0064263), wk = 0.0266667
k( 72) = ( 0.9334060 0.0670478 -0.0064983), wk = 0.0266667
k( 73) = ( 0.9334051 0.1340907 -0.0065703), wk = 0.0266667
k( 74) = ( 0.9334042 0.2011335 -0.0066423), wk = 0.0266667
k( 75) = ( 0.9334032 0.2681764 -0.0067144), wk = 0.0266667
Dense grid: 815981 G-vectors FFT dimensions: ( 45, 135, 270)
Estimated max dynamical RAM per process > 407.10Mb
Estimated total allocated dynamical RAM > 9770.32Mb
Initial potential from superposition of free atoms
Check: negative starting charge= -0.001388
starting charge 139.98658, renormalised to 140.00000
negative rho (up, down): 1.388E-03 0.000E+00
Starting wfc are random
total cpu time spent up to now is 71.4 secs
per-process dynamical memory: 443.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 10.8
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.1
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.6
Expectation value of exp(iGx): ( 2.55440747155561706E-041, 3.27704681973577888E-041) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 3.4017546186601497
Ionic Dipole per cell (Ry a.u.) 464.11233759839467
Expectation value of exp(iGx): ( 3.45348727156983783E-014,-1.76257568968168627E-015) 2.9831720740803447
Electronic Dipole per cell (Ry a.u.) -0.56948005899227061
Ionic Dipole per cell (Ry a.u.) 2265.3892576281296
error: translated G= 0.0000000000000000 0.0000000000000000 -0.16632008215422314 with crystal coordinates 0 0 -1 corresponds to ng= 2 but G(ng)= 1.23675197907768515E-003 1.89320903593482573E-004 -0.16632880027651620
probably because G_par is NOT a reciprocal lattice vector
Possible choices as smallest G_par:
i= 1 G= 0.0000000000000000 0.0000000000000000 0.0000000000000000
i= 2 G= 1.23675197907768515E-003 1.89320903593482573E-004 -0.16632880027651620
i= 3 G= -1.23675197907768515E-003 -1.89320903593482573E-004 0.16632880027651620
i= 4 G= 2.47350395815537031E-003 3.78641807186965145E-004 -0.33265760055303240
i= 5 G= -2.47350395815537031E-003 -3.78641807186965145E-004 0.33265760055303240
i= 6 G= 3.71025593723305546E-003 5.67962710780447718E-004 -0.49898640082954859
i= 7 G= -3.71025593723305546E-003 -5.67962710780447718E-004 0.49898640082954859
i= 8 G= 4.94700791631074062E-003 7.57283614373930290E-004 -0.66531520110606479
i= 9 G= -4.94700791631074062E-003 -7.57283614373930290E-004 0.66531520110606479
i= 10 G= 6.18375989538842534E-003 9.46604517967412863E-004 -0.83164400138258099
i= 11 G= -6.18375989538842534E-003 -9.46604517967412863E-004 0.83164400138258099
i= 12 G= 7.42051187446611093E-003 1.13592542156089544E-003 -0.99797280165909719
i= 13 G= -7.42051187446611093E-003 -1.13592542156089544E-003 0.99797280165909719
i= 14 G= 8.65726385354379652E-003 1.32524632515437801E-003 -1.1643016019356134
i= 15 G= -8.65726385354379652E-003 -1.32524632515437801E-003 1.1643016019356134
i= 16 G= 9.89401583262148124E-003 1.51456722874786058E-003 -1.3306304022121296
i= 17 G= -9.89401583262148124E-003 -1.51456722874786058E-003 1.3306304022121296
i= 18 G= 1.11307678116991660E-002 1.70388813234134315E-003 -1.4969592024886458
i= 19 G= -1.11307678116991660E-002 -1.70388813234134315E-003 1.4969592024886458
i= 20 G= 1.23675197907768507E-002 1.89320903593482573E-003 -1.6632880027651620
i= 21 G= -1.23675197907768507E-002 -1.89320903593482573E-003 1.6632880027651620
i= 22 G= 1.36042717698545371E-002 2.08252993952830808E-003 -1.8296168030416782
i= 23 G= -1.36042717698545371E-002 -2.08252993952830808E-003 1.8296168030416782
i= 24 G= 1.48410237489322219E-002 2.27185084312179087E-003 -1.9959456033181944
i= 25 G= -1.48410237489322219E-002 -2.27185084312179087E-003 1.9959456033181944
i= 26 G= 2.75075776737182743E-005 -2.0112856634328371 2.16075925411489530E-003
i= 27 G= 1.26425955675140344E-003 -2.0110963425292434 -0.16416804102240129
i= 28 G= -1.20924440140396687E-003 -2.0114749843364308 0.16848955953063111
i= 29 G= 2.50101153582908860E-003 -2.0109070216256502 -0.33049684129891749
i= 30 G= -2.44599638048165202E-003 -2.0116643052400240 0.33481835980714730
i= 31 G= 3.73776351490677375E-003 -2.0107177007220565 -0.49682564157543369
i= 32 G= -3.68274835955933718E-003 -2.0118536261436177 0.50114716008366345
i= 33 G= 4.97451549398445891E-003 -2.0105283798184632 -0.66315444185194994
i= 34 G= -4.91950033863702233E-003 -2.0120429470472110 0.66747596036017964
i= 35 G= 1.60777757280099083E-002 2.46117174671527366E-003 -2.1622744035947106
i= 36 G= -1.60777757280099083E-002 -2.46117174671527366E-003 2.1622744035947106
i= 37 G= 6.21126747306214363E-003 -2.0103390589148695 -0.82948324212846614
i= 38 G= -6.15625231771470705E-003 -2.0122322679508047 0.83380476063669584
i= 39 G= 7.44801945213982922E-003 -2.0101497380112763 -0.99581204240498233
i= 40 G= -7.39300429679239264E-003 -2.0124215888543979 1.0001335609132120
i= 41 G= 8.68477143121751394E-003 -2.0099604171076826 -1.1621408426814985
i= 42 G= -8.62975627587007910E-003 -2.0126109097579916 1.1664623611897282
i= 43 G= 1.73145277070875930E-002 2.65049265030875602E-003 -2.3286032038712268
i= 44 G= -1.73145277070875930E-002 -2.65049265030875602E-003 2.3286032038712268
i= 45 G= 9.92152341029519866E-003 -2.0097710962040893 -1.3284696429580147
i= 46 G= -9.86650825494776382E-003 -2.0128002306615849 1.3327911614662444
i= 47 G= 1.85512796861652778E-002 2.83981355390223837E-003 -2.4949320041477430
i= 48 G= -1.85512796861652778E-002 -2.83981355390223837E-003 2.4949320041477430
i= 49 G= 1.11582753893728834E-002 -2.0095817753004956 -1.4947984432345309
i= 50 G= -1.11032602340254485E-002 -2.0129895515651786 1.4991199617427606
Who can give me some help? I am looking forward to your reply.
Best regards,
Xin He
School of intelligent manufacturing, Sichuan University of Arts and Science
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