[Pw_forum] report an error

Fri Mar 17 15:39:33 CET 2017

In line 624 of PW/src/force_hub.f90, replace
   IF ( mykey == 0 ) THEN
with
   IF ( mykey == 0 .AND. nh(nt) > 0 ) THEN
and recompile. It does not affect the calculated values.

Paolo

On Fri, Mar 17, 2017 at 2:32 AM, Shaofeng Wang <wangshaofeng at iae.ac.cn> wrote:
> Dear pwscf developer,
> I have found an error of QE6.0. I am trying to optimize the structure of
> scorodite using LDA+U. When the k-mesh is not gamma, everything is ok. When
> the k-mesh is set to gamma, I got many error in output file.
>
> My input is as follow:
> &CONTROL
> title = 'geometry optimization of scorodite spin-polarized'
> calculation = 'vc-relax' ,
> outdir = './tmp/' ,
> pseudo_dir = '/export/soft/shaofeng/pseudo/ncpp' ,
> prefix = 'vc' ,
> etot_conv_thr = 1.0D-4 ,
> forc_conv_thr = 1.0d-3 ,
> tstress = .true. ,
> tprnfor = .true. ,
> nstep = 150 ,
> /
> &SYSTEM
> ibrav = 0,
> celldm(1) = 1.889726,
> nat = 96,
> ntyp = 5,
> ecutwfc = 80 ,
> vdw_corr = 'DFT-D' ,
> occupations = 'smearing',
> smearing = 'mv',
> degauss = 0.02,
> nspin = 2 ,
> starting_magnetization(1) = 0.5 ,
> starting_magnetization(2) = -0.5 ,
> lda_plus_u=.true. Hubbard_U(1)=4, Hubbard_U(2)=4,
> /
> &ELECTRONS
> electron_maxstep = 150,
> conv_thr = 1.0d-8 ,
> ! diagonalization = 'cg' ,
> mixing_beta = 0.3 ,
> /
> &IONS
> ion_dynamics = 'bfgs' ,
> /
> &CELL
> cell_dynamics = 'bfgs' ,
> cell_dofree = xyz ,
> /
> ATOMIC_SPECIES
> Fe 55.845 Fe_00LDA_OP.ncpp
> Fe1 55.845 Fe_00LDA_OP.ncpp
> O 15.99940 O_00LDA_OP.ncpp
> H 1.00794 H_00LDA_OP.ncpp
> As 74.92160 As.pz-hgh.UPF
> CELL_PARAMETERS (alat= 1.88972613)
> 8.936999999999999 0.000000000000000 0.000000000000000
> 0.000000000000000 10.277999999999999 0.000000000000000
> 0.000000000000000 0.000000000000000 9.996000000000000
> ATOMIC_POSITIONS (crystal)
> H 0.3770000000000002 0.4760000000000001 0.3970000000000001
> H 0.3010000000000001 0.5340000000000000 0.5010000000000001
> H 0.1570000000000000 0.8540000000000001 0.2970000000000002
> H 0.3100000000000002 0.8100000000000001 0.4180000000000002
> H -0.3770000000000002 0.0239999999999999 0.8970000000000002
> H -0.3010000000000001 -0.0340000000000000 1.0010000000000001
> H -0.1570000000000000 -0.3540000000000001 0.7970000000000002
> H -0.3100000000000002 -0.3100000000000001 0.9180000000000003
> H 0.8770000000000002 -0.4760000000000001 0.1030000000000000
> H 0.8010000000000002 -0.5340000000000000 -0.0010000000000001
> H 0.6570000000000000 -0.8540000000000001 0.2029999999999999
> H 0.8100000000000002 -0.8100000000000001 0.0819999999999999
> H 0.1229999999999999 0.9760000000000000 -0.3970000000000001
> H 0.1990000000000000 1.0340000000000000 -0.5010000000000001
> H 0.3430000000000000 1.3540000000000001 -0.2970000000000002
> H 0.1899999999999999 1.3100000000000001 -0.4180000000000002
> H -0.3770000000000002 -0.4760000000000001 -0.3970000000000001
> H -0.3010000000000001 -0.5340000000000000 -0.5010000000000001
> H -0.1570000000000000 -0.8540000000000001 -0.2970000000000002
> H -0.3100000000000002 -0.8100000000000001 -0.4180000000000002
> H 0.3770000000000002 0.9760000000000000 0.1030000000000000
> H 0.3010000000000001 1.0340000000000000 -0.0010000000000001
> H 0.1570000000000000 1.3540000000000001 0.2029999999999999
> H 0.3100000000000002 1.3100000000000001 0.0819999999999999
> H 0.1229999999999999 0.4760000000000001 0.8970000000000002
> H 0.1990000000000000 0.5340000000000000 1.0010000000000001
> H 0.3430000000000000 0.8540000000000001 0.7970000000000002
> H 0.1899999999999999 0.8100000000000001 0.9180000000000003
> H 0.8770000000000002 0.0239999999999999 0.3970000000000001
> H 0.8010000000000002 -0.0340000000000000 0.5010000000000001
> H 0.6570000000000000 -0.3540000000000001 0.2970000000000002
> H 0.8100000000000002 -0.3100000000000001 0.4180000000000002
> O 0.4955000000000001 0.3012000000000000 0.3044000000000001
> O 0.5831000000000002 0.0508000000000000 0.2830000000000001
> O 0.2859000000000002 0.1102000000000000 0.3329000000000002
> O 0.4951000000000000 0.1426000000000000 0.5293000000000002
> O 0.3282000000000002 0.5543000000000000 0.4305000000000002
> O 0.2277000000000000 0.8006000000000001 0.3836000000000001
> O -0.4955000000000001 0.1988000000000000 0.8044000000000002
> O -0.5831000000000002 0.4492000000000000 0.7830000000000001
> O -0.2859000000000002 0.3898000000000000 0.8329000000000002
> O -0.4951000000000000 0.3574000000000000 1.0293000000000003
> O -0.3282000000000002 -0.0543000000000000 0.9305000000000002
> O -0.2277000000000000 -0.3006000000000000 0.8836000000000002
> O 0.9955000000000002 -0.3012000000000000 0.1956000000000000
> O 1.0831000000000002 -0.0508000000000000 0.2169999999999999
> O 0.7859000000000002 -0.1102000000000000 0.1670999999999999
> O 0.9951000000000000 -0.1426000000000000 -0.0293000000000001
> O 0.8282000000000002 -0.5543000000000000 0.0694999999999999
> O 0.7277000000000000 -0.8006000000000001 0.1163999999999999
> O 0.0045000000000000 0.8011999999999999 -0.3044000000000001
> O -0.0831000000000001 0.5508000000000000 -0.2830000000000001
> O 0.2140999999999999 0.6102000000000001 -0.3329000000000002
> O 0.0049000000000001 0.6426000000000000 -0.5293000000000002
> O 0.1717999999999999 1.0543000000000000 -0.4305000000000002
> O 0.2723000000000000 1.3006000000000000 -0.3836000000000001
> O -0.4955000000000001 -0.3012000000000000 -0.3044000000000001
> O -0.5831000000000002 -0.0508000000000000 -0.2830000000000001
> O -0.2859000000000002 -0.1102000000000000 -0.3329000000000002
> O -0.4951000000000000 -0.1426000000000000 -0.5293000000000002
> O -0.3282000000000002 -0.5543000000000000 -0.4305000000000002
> O -0.2277000000000000 -0.8006000000000001 -0.3836000000000001
> O 0.4955000000000001 0.8011999999999999 0.1956000000000000
> O 0.5831000000000002 0.5508000000000000 0.2169999999999999
> O 0.2859000000000002 0.6102000000000001 0.1670999999999999
> O 0.4951000000000000 0.6426000000000000 -0.0293000000000001
> O 0.3282000000000002 1.0543000000000000 0.0694999999999999
> O 0.2277000000000000 1.3006000000000000 0.1163999999999999
> O 0.0045000000000000 0.3012000000000000 0.8044000000000002
> O -0.0831000000000001 0.0508000000000000 0.7830000000000001
> O 0.2140999999999999 0.1102000000000000 0.8329000000000002
> O 0.0049000000000001 0.1426000000000000 1.0293000000000003
> O 0.1717999999999999 0.5543000000000000 0.9305000000000002
> O 0.2723000000000000 0.8006000000000001 0.8836000000000002
> O 0.9955000000000002 0.1988000000000000 0.3044000000000001
> O 1.0831000000000002 0.4492000000000000 0.2830000000000001
> O 0.7859000000000002 0.3898000000000000 0.3329000000000002
> O 0.9951000000000000 0.3574000000000000 0.5293000000000002
> O 0.8282000000000002 -0.0543000000000000 0.4305000000000002
> O 0.7277000000000000 -0.3006000000000000 0.3836000000000001
> Fe 0.1468000000000000 0.1269000000000000 0.1823000000000001
> Fe1 -0.1468000000000000 0.3731000000000000 0.6823000000000001
> Fe 0.6468000000000000 -0.1269000000000000 0.3177000000000000
> Fe1 0.3532000000000000 0.6269000000000000 -0.1823000000000001
> Fe -0.1468000000000000 -0.1269000000000000 -0.1823000000000001
> Fe1 0.1468000000000000 0.6269000000000000 0.3177000000000000
> Fe 0.3532000000000000 0.1269000000000000 0.6823000000000001
> Fe1 0.6468000000000000 0.3731000000000000 0.1823000000000001
> As 0.4646000000000001 0.1516000000000000 0.3636000000000002
> As -0.4646000000000001 0.3484000000000000 0.8636000000000002
> As 0.9646000000000002 -0.1516000000000000 0.1363999999999999
> As 0.0353999999999999 0.6516000000000001 -0.3636000000000002
> As -0.4646000000000001 -0.1516000000000000 -0.3636000000000002
> As 0.4646000000000001 0.6516000000000001 0.1363999999999999
> As 0.0353999999999999 0.1516000000000000 0.8636000000000002
> As 0.9646000000000002 0.3484000000000000 0.3636000000000002
> K_POINTS gamma
>
>
> The output file is
>
> Program PWSCF v.6.0 (svn rev. 13079) starts on 17Mar2017 at 8:21: 8
> 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 10 processors
> R & G space division: proc/nbgrp/npool/nimage = 10
> 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
> -------------------------------------
> Parameters for Dispersion Correction:
> -------------------------------------
> atom VdW radius C_6
> Fe 2.952 374.666
> Fe1 2.952 374.666
> O 2.536 24.284
> H 1.892 4.857
> As 3.326 567.896
> gamma-point specific algorithms are used
> Subspace diagonalization in iterative solution of the eigenvalue problem:
> one sub-group per band group will be used
> scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
> Parallelization info
> --------------------
> sticks: dense smooth PW G-vecs: dense smooth PW
> Min 833 833 208 59883 59883 7480
> Max 836 836 210 59892 59892 7486
> Sum 8355 8355 2091 598889 598889 74839
> Title:
> geometry optimization of scorodite spin-polarized
> bravais-lattice index = 0
> lattice parameter (alat) = 1.8897 a.u.
> unit-cell volume = 6196.1673 (a.u.)^3
> number of atoms/cell = 96
> number of atomic types = 5
> number of electrons = 488.00
> number of Kohn-Sham states= 293
> kinetic-energy cutoff = 80.0000 Ry
> charge density cutoff = 320.0000 Ry
> convergence threshold = 1.0E-08
> mixing beta = 0.3000
> number of iterations used = 8 plain mixing
> Exchange-correlation = SLA-PZ-NOGX-NOGC ( 1 1 0 0 0 0)
> nstep = 150
> celldm(1)= 1.889726 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) = ( 8.937000 0.000000 0.000000 )
> a(2) = ( 0.000000 10.278000 0.000000 )
> a(3) = ( 0.000000 0.000000 9.996000 )
> reciprocal axes: (cart. coord. in units 2 pi/alat)
> b(1) = ( 0.111894 0.000000 0.000000 )
> b(2) = ( 0.000000 0.097295 0.000000 )
> b(3) = ( 0.000000 0.000000 0.100040 )
> PseudoPot. # 1 for Fe read from file:
> /export/soft/shaofeng/pseudo/ncpp/Fe_00LDA_OP.ncpp
> MD5 check sum: d105913d3df1c460515ff904f80bf6fe
> Pseudo is Norm-conserving, Zval = 16.0
> Generated by old ld1 code (numerical format)
> Using radial grid of 1160 points, 2 beta functions with:
> l(1) = 1
> l(2) = 2
> PseudoPot. # 2 for Fe read from file:
> /export/soft/shaofeng/pseudo/ncpp/Fe_00LDA_OP.ncpp
> MD5 check sum: d105913d3df1c460515ff904f80bf6fe
> Pseudo is Norm-conserving, Zval = 16.0
> Generated by old ld1 code (numerical format)
> Using radial grid of 1160 points, 2 beta functions with:
> l(1) = 1
> l(2) = 2
> PseudoPot. # 3 for O read from file:
> /export/soft/shaofeng/pseudo/ncpp/O_00LDA_OP.ncpp
> MD5 check sum: 22ef4299c8c00f6acd2c8f40dd97b777
> Pseudo is Norm-conserving, Zval = 6.0
> Generated by old ld1 code (numerical format)
> Using radial grid of 1130 points, 1 beta functions with:
> l(1) = 1
> PseudoPot. # 4 for H read from file:
> /export/soft/shaofeng/pseudo/ncpp/H_00LDA_OP.ncpp
> MD5 check sum: 544dd84d65d09735d9c3e39f71958d78
> Pseudo is Norm-conserving, Zval = 1.0
> Generated by old ld1 code (numerical format)
> Using radial grid of 1076 points, 0 beta functions with:
> PseudoPot. # 5 for As read from file:
> /export/soft/shaofeng/pseudo/ncpp/As.pz-hgh.UPF
> MD5 check sum: 19ccbb18ac7fdc8ac5652dbe56319a83
> Pseudo is Norm-conserving, Zval = 5.0
> Generated in analytical, separable form
> Using radial grid of 1209 points, 6 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 0
> l(4) = 1
> l(5) = 1
> l(6) = 2
> atomic species valence mass pseudopotential
> Fe 16.00 55.84500 Fe( 1.00)
> Fe1 16.00 55.84500 Fe( 1.00)
> O 6.00 15.99940 O ( 1.00)
> H 1.00 1.00794 H ( 1.00)
> As 5.00 74.92160 As( 1.00)
> Starting magnetic structure
> atomic species magnetization
> Fe 0.500
> Fe1 -0.500
> O 0.000
> H 0.000
> As 0.000
> Simplified LDA+U calculation (l_max = 2) with parameters (eV):
> atomic species L U alpha J0 beta
> Fe 2 4.0000 0.0000 0.0000 0.0000
> Fe1 2 4.0000 0.0000 0.0000 0.0000
> 4 Sym. Ops., with inversion, found ( 2 have fractional translation)
> Cartesian axes
> site n. atom positions (alat units)
> 1 H tau( 1) = ( 3.3692490 4.8923280 3.9684120 )
> 2 H tau( 2) = ( 2.6900370 5.4884520 5.0079960 )
> 3 H tau( 3) = ( 1.4031090 8.7774120 2.9688120 )
> 4 H tau( 4) = ( 2.7704700 8.3251800 4.1783280 )
> 5 H tau( 5) = ( -3.3692490 0.2466720 8.9664120 )
> 6 H tau( 6) = ( -2.6900370 -0.3494520 10.0059960 )
> 7 H tau( 7) = ( -1.4031090 -3.6384120 7.9668120 )
> 8 H tau( 8) = ( -2.7704700 -3.1861800 9.1763280 )
> 9 H tau( 9) = ( 7.8377490 -4.8923280 1.0295880 )
> 10 H tau( 10) = ( 7.1585370 -5.4884520 -0.0099960 )
> 11 H tau( 11) = ( 5.8716090 -8.7774120 2.0291880 )
> 12 H tau( 12) = ( 7.2389700 -8.3251800 0.8196720 )
> 13 H tau( 13) = ( 1.0992510 10.0313280 -3.9684120 )
> 14 H tau( 14) = ( 1.7784630 10.6274520 -5.0079960 )
> 15 H tau( 15) = ( 3.0653910 13.9164120 -2.9688120 )
> 16 H tau( 16) = ( 1.6980300 13.4641800 -4.1783280 )
> 17 H tau( 17) = ( -3.3692490 -4.8923280 -3.9684120 )
> 18 H tau( 18) = ( -2.6900370 -5.4884520 -5.0079960 )
> 19 H tau( 19) = ( -1.4031090 -8.7774120 -2.9688120 )
> 20 H tau( 20) = ( -2.7704700 -8.3251800 -4.1783280 )
> 21 H tau( 21) = ( 3.3692490 10.0313280 1.0295880 )
> 22 H tau( 22) = ( 2.6900370 10.6274520 -0.0099960 )
> 23 H tau( 23) = ( 1.4031090 13.9164120 2.0291880 )
> 24 H tau( 24) = ( 2.7704700 13.4641800 0.8196720 )
> 25 H tau( 25) = ( 1.0992510 4.8923280 8.9664120 )
> 26 H tau( 26) = ( 1.7784630 5.4884520 10.0059960 )
> 27 H tau( 27) = ( 3.0653910 8.7774120 7.9668120 )
> 28 H tau( 28) = ( 1.6980300 8.3251800 9.1763280 )
> 29 H tau( 29) = ( 7.8377490 0.2466720 3.9684120 )
> 30 H tau( 30) = ( 7.1585370 -0.3494520 5.0079960 )
> 31 H tau( 31) = ( 5.8716090 -3.6384120 2.9688120 )
> 32 H tau( 32) = ( 7.2389700 -3.1861800 4.1783280 )
> 33 O tau( 33) = ( 4.4282835 3.0957336 3.0427824 )
> 34 O tau( 34) = ( 5.2111647 0.5221224 2.8288680 )
> 35 O tau( 35) = ( 2.5550883 1.1326356 3.3276684 )
> 36 O tau( 36) = ( 4.4247087 1.4656428 5.2908828 )
> 37 O tau( 37) = ( 2.9331234 5.6970954 4.3032780 )
> 38 O tau( 38) = ( 2.0349549 8.2285668 3.8344656 )
> 39 O tau( 39) = ( -4.4282835 2.0432664 8.0407824 )
> 40 O tau( 40) = ( -5.2111647 4.6168776 7.8268680 )
> 41 O tau( 41) = ( -2.5550883 4.0063644 8.3256684 )
> 42 O tau( 42) = ( -4.4247087 3.6733572 10.2888828 )
> 43 O tau( 43) = ( -2.9331234 -0.5580954 9.3012780 )
> 44 O tau( 44) = ( -2.0349549 -3.0895668 8.8324656 )
> 45 O tau( 45) = ( 8.8967835 -3.0957336 1.9552176 )
> 46 O tau( 46) = ( 9.6796647 -0.5221224 2.1691320 )
> 47 O tau( 47) = ( 7.0235883 -1.1326356 1.6703316 )
> 48 O tau( 48) = ( 8.8932087 -1.4656428 -0.2928828 )
> 49 O tau( 49) = ( 7.4016234 -5.6970954 0.6947220 )
> 50 O tau( 50) = ( 6.5034549 -8.2285668 1.1635344 )
> 51 O tau( 51) = ( 0.0402165 8.2347336 -3.0427824 )
> 52 O tau( 52) = ( -0.7426647 5.6611224 -2.8288680 )
> 53 O tau( 53) = ( 1.9134117 6.2716356 -3.3276684 )
> 54 O tau( 54) = ( 0.0437913 6.6046428 -5.2908828 )
> 55 O tau( 55) = ( 1.5353766 10.8360954 -4.3032780 )
> 56 O tau( 56) = ( 2.4335451 13.3675668 -3.8344656 )
> 57 O tau( 57) = ( -4.4282835 -3.0957336 -3.0427824 )
> 58 O tau( 58) = ( -5.2111647 -0.5221224 -2.8288680 )
> 59 O tau( 59) = ( -2.5550883 -1.1326356 -3.3276684 )
> 60 O tau( 60) = ( -4.4247087 -1.4656428 -5.2908828 )
> 61 O tau( 61) = ( -2.9331234 -5.6970954 -4.3032780 )
> 62 O tau( 62) = ( -2.0349549 -8.2285668 -3.8344656 )
> 63 O tau( 63) = ( 4.4282835 8.2347336 1.9552176 )
> 64 O tau( 64) = ( 5.2111647 5.6611224 2.1691320 )
> 65 O tau( 65) = ( 2.5550883 6.2716356 1.6703316 )
> 66 O tau( 66) = ( 4.4247087 6.6046428 -0.2928828 )
> 67 O tau( 67) = ( 2.9331234 10.8360954 0.6947220 )
> 68 O tau( 68) = ( 2.0349549 13.3675668 1.1635344 )
> 69 O tau( 69) = ( 0.0402165 3.0957336 8.0407824 )
> 70 O tau( 70) = ( -0.7426647 0.5221224 7.8268680 )
> 71 O tau( 71) = ( 1.9134117 1.1326356 8.3256684 )
> 72 O tau( 72) = ( 0.0437913 1.4656428 10.2888828 )
> 73 O tau( 73) = ( 1.5353766 5.6970954 9.3012780 )
> 74 O tau( 74) = ( 2.4335451 8.2285668 8.8324656 )
> 75 O tau( 75) = ( 8.8967835 2.0432664 3.0427824 )
> 76 O tau( 76) = ( 9.6796647 4.6168776 2.8288680 )
> 77 O tau( 77) = ( 7.0235883 4.0063644 3.3276684 )
> 78 O tau( 78) = ( 8.8932087 3.6733572 5.2908828 )
> 79 O tau( 79) = ( 7.4016234 -0.5580954 4.3032780 )
> 80 O tau( 80) = ( 6.5034549 -3.0895668 3.8344656 )
> 81 Fe tau( 81) = ( 1.3119516 1.3042782 1.8222708 )
> 82 Fe1 tau( 82) = ( -1.3119516 3.8347218 6.8202708 )
> 83 Fe tau( 83) = ( 5.7804516 -1.3042782 3.1757292 )
> 84 Fe1 tau( 84) = ( 3.1565484 6.4432782 -1.8222708 )
> 85 Fe tau( 85) = ( -1.3119516 -1.3042782 -1.8222708 )
> 86 Fe1 tau( 86) = ( 1.3119516 6.4432782 3.1757292 )
> 87 Fe tau( 87) = ( 3.1565484 1.3042782 6.8202708 )
> 88 Fe1 tau( 88) = ( 5.7804516 3.8347218 1.8222708 )
> 89 As tau( 89) = ( 4.1521302 1.5581448 3.6345456 )
> 90 As tau( 90) = ( -4.1521302 3.5808552 8.6325456 )
> 91 As tau( 91) = ( 8.6206302 -1.5581448 1.3634544 )
> 92 As tau( 92) = ( 0.3163698 6.6971448 -3.6345456 )
> 93 As tau( 93) = ( -4.1521302 -1.5581448 -3.6345456 )
> 94 As tau( 94) = ( 4.1521302 6.6971448 1.3634544 )
> 95 As tau( 95) = ( 0.3163698 1.5581448 8.6325456 )
> 96 As tau( 96) = ( 8.6206302 3.5808552 3.6345456 )
> number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
> cart. coord. in units 2pi/alat
> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
> Dense grid: 299445 G-vectors FFT dimensions: ( 100, 120, 108)
> Estimated max dynamical RAM per process > 180.71Mb
> Estimated total allocated dynamical RAM > 1807.14Mb
> Generating pointlists ...
> new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 1
> new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 2
> new r_m : 0.3193 (alat units) 0.6034 (a.u.) for type 3
> new r_m : 0.3193 (alat units) 0.6034 (a.u.) for type 4
> new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 5
> Initial potential from superposition of free atoms
> starting charge 463.99961, renormalised to 488.00000
> Number of +U iterations with fixed ns = 0
> Starting occupations:
> --- enter write_ns ---
> LDA+U parameters:
> U( 1) = 4.00000000
> alpha( 1) = 0.00000000
> U( 2) = 4.00000000
> alpha( 2) = 0.00000000
> atom 81 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000
> ....................
> iteration # 17 ecut= 80.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 6.52E-11, avg # of iterations = 1.5
> total cpu time spent up to now is 357.8 secs
> total energy = -3574.32866175 Ry
> Harris-Foulkes estimate = -3574.32866175 Ry
> estimated scf accuracy < 0.00000010 Ry
> total magnetization = 0.00 Bohr mag/cell
> absolute magnetization = 38.76 Bohr mag/cell
> iteration # 18 ecut= 80.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 2.10E-11, avg # of iterations = 1.5
> total cpu time spent up to now is 374.7 secs
> total energy = -3574.32866176 Ry
> Harris-Foulkes estimate = -3574.32866177 Ry
> estimated scf accuracy < 0.00000004 Ry
> total magnetization = -0.00 Bohr mag/cell
> absolute magnetization = 38.76 Bohr mag/cell
> iteration # 19 ecut= 80.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 7.92E-12, avg # of iterations = 1.5
> total cpu time spent up to now is 392.6 secs
> total energy = -3574.32866236 Ry
> Harris-Foulkes estimate = -3574.32866177 Ry
> estimated scf accuracy < 0.00000002 Ry
> total magnetization = 0.00 Bohr mag/cell
> absolute magnetization = 38.76 Bohr mag/cell
> iteration # 20 ecut= 80.00 Ry beta=0.30
> Davidson diagonalization with overlap
> ethr = 3.31E-12, avg # of iterations = 2.0
> Magnetic moment per site:
> atom: 1 charge: 0.2215 magn: -0.0004 constr: 0.0000
> atom: 2 charge: 0.3887 magn: -0.0004 constr: 0.0000
> atom: 3 charge: 0.1459 magn: 0.0006 constr: 0.0000
> ...........
> atom: 93 charge: 0.0564 magn: 0.0004 constr: 0.0000
> atom: 94 charge: 0.0564 magn: -0.0004 constr: 0.0000
> atom: 95 charge: 0.0564 magn: 0.0004 constr: 0.0000
> atom: 96 charge: 0.0564 magn: -0.0004 constr: 0.0000
> total cpu time spent up to now is 413.1 secs
> End of self-consistent calculation
> --- enter write_ns ---
> LDA+U parameters:
> U( 1) = 4.00000000
> alpha( 1) = 0.00000000
> U( 2) = 4.00000000
> alpha( 2) = 0.00000000
> atom 81 Tr[ns(na)] (up, down, total) = 4.98183 0.96635 5.94818
> spin 1
> eigenvalues:
> 0.985 0.998 0.999 0.999 1.001
> eigenvectors:
> 0.205 0.012 0.467 0.309 0.008
> 0.575 0.171 0.105 0.006 0.143
> 0.006 0.054 0.424 0.410 0.105
> 0.184 0.571 0.002 0.214 0.029
> 0.030 0.192 0.002 0.060 0.715
> occupations:
> 0.996 0.005 0.000 -0.003 0.001
> 0.005 0.991 -0.001 0.005 -0.003
> 0.000 -0.001 0.999 0.000 0.001
> -0.003 0.005 0.000 0.996 0.000
> 0.001 -0.003 0.001 0.000 1.000
> spin 2
> eigenvalues:
> 0.092 0.109 0.131 0.300 0.333
> eigenvectors:
> 0.006 0.745 0.046 0.012 0.191
> 0.124 0.075 0.001 0.287 0.513
> 0.086 0.070 0.608 0.230 0.005
> 0.571 0.110 0.003 0.092 0.225
> 0.214 0.000 0.340 0.380 0.066
> occupations:
> 0.155 -0.060 -0.021 0.051 -0.036
> -0.060 0.277 -0.039 -0.050 -0.025
> -0.021 -0.039 0.166 -0.038 0.048
> 0.051 -0.050 -0.038 0.167 -0.070
> -0.036 -0.025 0.048 -0.070 0.200
> atomic mag. moment = 4.015476
> atom 82 Tr[ns(na)] (up, down, total) = 0.96635 4.98183 5.94818
> spin 1
> eigenvalues:
> 0.092 0.109 0.131 0.300 0.333
> eigenvectors:
> 0.006 0.745 0.046 0.012 0.191
> 0.124 0.075 0.001 0.287 0.513
> 0.086 0.070 0.608 0.230 0.005
> 0.571 0.110 0.003 0.092 0.225
> 0.214 0.000 0.340 0.380 0.066
> occupations:
> 0.155 0.060 0.021 0.051 -0.036
> 0.060 0.277 -0.039 0.050 0.025
> 0.021 -0.039 0.166 0.038 -0.048
> 0.051 0.050 0.038 0.167 -0.070
> -0.036 0.025 -0.048 -0.070 0.200
> spin 2
> eigenvalues:
> 0.985 0.998 0.999 0.999 1.001
> .................
> -6.1506 -6.0100 -5.9746 -5.7537 -5.7489 -5.6929 -5.5830 -5.4915
> -5.4638 -5.4261 -5.3641 -5.3519 -5.3515 -5.3329 -5.2918 -5.2795
> -5.2782 -5.2718 -5.1972 -5.1310 -4.9251 -4.9128 -4.8267 -4.8149
> -3.9884 -3.9601 -3.9176 -3.8239 -3.7443 -3.7323 -3.6190 -3.5331
> -3.4503 -3.3435 -3.2390 -3.2152 -3.1793 -3.1334 -3.0571 -3.0071
> -2.9992 -2.9942 -2.9576 -2.9506 -2.9240 -2.8794 -2.8003 -2.6721
> -2.6093 -2.3990 -2.3176 -2.1578 -2.1345 -2.1299 -2.1180 -2.0880
> -2.0019 -1.9958 -1.9670 -1.9442 -1.8988 -1.8461 -1.7678 -1.7658
> -1.6268 -1.6204 -1.4648 -1.4644 -1.3709 -1.3146 -1.2969 -1.2893
> -1.0651 -0.9563 -0.8390 -0.6356 -0.3698 -0.2651 -0.1795 -0.1209
> -0.0979 -0.0824 -0.0816 0.0090 0.0106 0.2117 0.2135 0.2195
> 0.2258 0.3881 0.4109 0.4381 0.4452 0.5491 0.5774 0.5855
> 0.7251 0.7344 0.7866 0.7983 0.7984 0.8264 0.8884 0.9250
> 1.0197 1.0488 1.0646 1.1063 1.1142 1.1153 1.1215 1.1977
> 1.2414 1.2450 1.2483 1.2517 1.2550 1.3231 1.3756 1.4053
> 1.4274 1.4358 1.4941 1.5206 1.5743 1.6436 1.7523 1.7681
> 1.7780 1.8048 1.9017 1.9171 2.0213 2.0253 2.0305 2.0399
> 2.0630 2.1295 2.2009 2.2122 2.2299 2.2892 2.2938 2.3264
> 2.3487 2.3516 2.3573 2.3775 2.4053 2.4189 2.4447 2.5663
> 2.6084 2.6110 2.7082 2.7380 2.7565 2.7582 2.8471 2.8472
> 2.8887 2.9200 3.1226 3.1265 5.5252 5.5621 5.5840 5.5862
> 5.5908 5.6155 5.6449 5.6461 5.6554 5.6579 5.6796 5.6835
> 6.2028 6.2194 6.2727 6.3047 6.3640 6.3754 6.4399 6.4874
> 6.8382 8.3784 8.4746 8.7730 8.8824 8.9521 8.9907 9.5771
> 10.1566 10.2854 10.3246 10.4288 10.5018 10.5770 10.6200 10.6638
> 10.7170 10.7483 10.8761 10.8840 10.9615 11.0368 11.0472 11.1268
> 11.2449 11.3329 11.4499 11.5404 11.5712
> ------ SPIN DOWN ----------
> k = 0.0000 0.0000 0.0000 ( 37420 PWs) bands (ev):
> -84.1635 -84.1635 -84.1634 -84.1634 -79.6195 -79.6195 -79.6195 -79.6195
> -52.4085 -52.4085 -52.4085 -52.4085 -52.3860 -52.3860 -52.3860 -52.3860
> -52.3295 -52.3295 -52.3295 -52.3295 -47.6583 -47.6583 -47.6582 -47.6582
> -47.6479 -47.6479 -47.6479 -47.6479 -47.6347 -47.6347 -47.6347 -47.6347
> -17.8187 -17.7820 -17.7663 -17.7536 -17.7150 -17.6785 -17.6639 -17.6483
> -16.6495 -16.5036 -16.4882 -16.4872 -16.4539 -16.4148 -16.3778 -16.3688
> -15.6824 -15.6689 -15.5867 -15.5740 -15.5386 -15.5119 -15.4054 -15.3767
> -14.5944 -14.4562 -14.4204 -14.3954 -14.3936 -14.2819 -14.2445 -14.2387
> -13.9761 -13.9034 -13.8879 -13.8614 -13.8128 -13.7619 -13.7554 -13.7384
> -13.7233 -13.6685 -13.6570 -13.6287 -13.5615 -13.5376 -13.5265 -13.5034
> -6.1507 -6.0100 -5.9746 -5.7537 -5.7489 -5.6929 -5.5830 -5.4915
> -5.4638 -5.4262 -5.3641 -5.3519 -5.3515 -5.3329 -5.2918 -5.2795
> -5.2782 -5.2718 -5.1971 -5.1310 -4.9251 -4.9128 -4.8267 -4.8149
> -3.9885 -3.9601 -3.9176 -3.8239 -3.7443 -3.7323 -3.6190 -3.5331
> -3.4503 -3.3435 -3.2390 -3.2152 -3.1793 -3.1334 -3.0571 -3.0071
> -2.9992 -2.9942 -2.9576 -2.9506 -2.9240 -2.8794 -2.8003 -2.6721
> -2.6093 -2.3990 -2.3176 -2.1578 -2.1345 -2.1299 -2.1180 -2.0880
> -2.0019 -1.9958 -1.9670 -1.9442 -1.8988 -1.8461 -1.7678 -1.7658
> -1.6267 -1.6204 -1.4648 -1.4644 -1.3709 -1.3146 -1.2969 -1.2893
> -1.0651 -0.9563 -0.8390 -0.6356 -0.3698 -0.2651 -0.1795 -0.1209
> -0.0979 -0.0824 -0.0816 0.0090 0.0106 0.2117 0.2135 0.2195
> 0.2258 0.3881 0.4109 0.4381 0.4452 0.5491 0.5774 0.5855
> 0.7251 0.7344 0.7866 0.7983 0.7984 0.8264 0.8884 0.9250
> 1.0197 1.0488 1.0646 1.1063 1.1142 1.1153 1.1215 1.1977
> 1.2414 1.2450 1.2483 1.2517 1.2550 1.3231 1.3756 1.4053
> 1.4274 1.4358 1.4942 1.5205 1.5743 1.6436 1.7523 1.7681
> 1.7780 1.8048 1.9017 1.9171 2.0213 2.0253 2.0305 2.0399
> 2.0630 2.1295 2.2009 2.2122 2.2299 2.2892 2.2938 2.3264
> 2.3487 2.3516 2.3573 2.3775 2.4053 2.4189 2.4447 2.5663
> 2.6084 2.6110 2.7082 2.7380 2.7565 2.7582 2.8471 2.8472
> 2.8887 2.9199 3.1226 3.1264 5.5252 5.5621 5.5840 5.5863
> 5.5908 5.6155 5.6449 5.6462 5.6555 5.6579 5.6796 5.6836
> 6.2028 6.2194 6.2727 6.3047 6.3640 6.3754 6.4399 6.4874
> 6.8382 8.3784 8.4746 8.7730 8.8824 8.9521 8.9907 9.5771
> 10.1566 10.2854 10.3246 10.4288 10.5018 10.5770 10.6200 10.6639
> 10.7170 10.7483 10.8761 10.8840 10.9615 11.0368 11.0472 11.1268
> 11.2449 11.3329 11.4499 11.5404 11.5710
> the Fermi energy is 3.2355 ev
> ! total energy = -3574.32866236 Ry
> Harris-Foulkes estimate = -3574.32866236 Ry
> estimated scf accuracy < 3.0E-09 Ry
> The total energy is the sum of the following terms:
> one-electron contribution = -2562.56041226 Ry
> hartree contribution = 1464.78176945 Ry
> xc contribution = -580.13791183 Ry
> ewald contribution = -1896.58030792 Ry
> Dispersion Correction = -0.75249209 Ry
> Hubbard energy = 0.87642701 Ry
> smearing contrib. (-TS) = 0.04426529 Ry
> total magnetization = -0.00 Bohr mag/cell
> absolute magnetization = 38.76 Bohr mag/cell
> convergence has been achieved in 20 iterations
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
> ................
>
>
> By the way, this error only appear for Norm-conserving pseudopotentials.
> Can anyone help me to solve this problem?
> Regards,
> Shaofeng
> --------------------------------------
> Shaofeng Wang, Ph.D of Geochemistry
> Environmental Molecular Science Group
> Institute of Applied Ecology, Chinese Academy of Sciences
> Shenyang, 110016, China
> wangshaofeng at iae.ac.cn
> www.iae.cas.cn
>
> --------------------------------------
> Shaofeng Wang, Ph.D of Geochemistry
> Environmental Molecular Science Group
> Institute of Applied Ecology, Chinese Academy of Sciences
> Shenyang, 110016, China
> wangshaofeng at iae.ac.cn
> www.iae.cas.cn
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222