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【求助】pwscf結構優(yōu)化中結果出的怪異啊 已有4人參與
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Program PWSCF v.4.0.4 starts ... Today is 30Jul2010 at 21:16: 7 Parallel version (MPI) Number of processors in use: 16 R & G space division: proc/pool = 16 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW 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 Warning: card &IONS ignored Warning: card UPSCALE=10 ignored Warning: card / ignored Iterative solution of the eigenvalue problem a parallel distributed memory algorithm will be used, eigenstates matrixes will be distributed block like on ortho sub-group = 4* 4 procs Planes per process (thick) : nr3 = 32 npp = 2 ncplane =46656 Planes per process (smooth): nr3s= 24 npps= 2 ncplanes=25600 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 2 2221 45985 2 1112 16218 328 2624 2 2 2221 45985 2 1112 16214 330 2624 3 2 2221 45985 2 1112 16214 330 2624 4 2 2221 45985 2 1112 16208 330 2624 5 2 2221 45985 2 1112 16208 330 2624 6 2 2221 45985 2 1112 16204 330 2624 7 2 2221 45985 2 1111 16203 330 2624 8 2 2223 45985 2 1111 16203 330 2624 9 2 2223 45985 1 1111 16201 330 2624 10 2 2223 45985 1 1111 16199 330 2624 11 2 2223 45985 1 1111 16201 330 2624 12 2 2222 45984 1 1111 16205 329 2623 13 2 2222 45984 1 1111 16211 329 2623 14 2 2222 45984 1 1112 16212 329 2623 15 2 2222 45984 1 1112 16216 329 2623 16 2 2222 45984 1 1112 16216 329 2623 tot 32 35549 735755 24 17785 259333 5273 41979 Title: vnt3b_allout bravais-lattice index = 8 lattice parameter (a_0) = 47.2431 a.u. unit-cell volume = 15394.6347 (a.u.)^3 number of atoms/cell = 42 number of atomic types = 2 number of electrons = 240.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) celldm(1)= 47.243150 celldm(2)= 1.000000 celldm(3)= 0.146000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.146000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 6.849315 ) PseudoPot. # 1 for V read from file V.pbe-n-van.UPF Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 853 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 = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for O read from file O.pbe-van_bm.UPF 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 atomic species valence mass pseudopotential V 5.00 50.94150 V ( 1.00) O 6.00 15.99940 O ( 1.00) No symmetry! Cartesian axes site n. atom positions (a_0 units) 1 V tau( 1) = ( 0.2793600 0.6532000 0.0354800 ) 2 V tau( 2) = ( 0.2355200 0.5188000 0.0326800 ) 3 V tau( 3) = ( 0.3670800 0.7059201 0.1081200 ) 4 V tau( 4) = ( 0.4852000 0.7336401 0.1032400 ) 5 V tau( 5) = ( 0.5790400 0.7255601 0.0290000 ) 6 V tau( 6) = ( 0.6656801 0.6165200 0.0390800 ) 7 V tau( 7) = ( 0.6724001 0.5207200 0.1121600 ) 8 V tau( 8) = ( 0.6254000 0.3866400 0.1183600 ) 9 V tau( 9) = ( 0.5578000 0.3130000 0.0461600 ) 10 V tau( 10) = ( 0.4209600 0.2861600 0.0273200 ) 11 V tau( 11) = ( 0.3286800 0.3215600 0.1054000 ) 12 V tau( 12) = ( 0.2359200 0.4228000 0.1058800 ) 13 O tau( 13) = ( 0.6331200 0.6771201 0.0178400 ) 14 O tau( 14) = ( 0.6821201 0.5968800 0.1174800 ) 15 O tau( 15) = ( 0.6810401 0.5397200 0.0346800 ) 16 O tau( 16) = ( 0.6640801 0.4471600 0.1177600 ) 17 O tau( 17) = ( 0.7206401 0.5070000 0.1172400 ) 18 O tau( 18) = ( 0.5777600 0.3216400 0.1224800 ) 19 O tau( 19) = ( 0.6164400 0.3656000 0.0432000 ) 20 O tau( 20) = ( 0.4924800 0.2870800 0.0258800 ) 21 O tau( 21) = ( 0.5712400 0.2589600 0.0372000 ) 22 O tau( 22) = ( 0.3988800 0.2771600 0.1027600 ) 23 O tau( 23) = ( 0.3438800 0.3153600 0.0284400 ) 24 O tau( 24) = ( 0.2854000 0.2773200 0.1012400 ) 25 O tau( 25) = ( 0.2658000 0.3576800 0.1067600 ) 26 O tau( 26) = ( 0.2315600 0.4972000 0.1086000 ) 27 O tau( 27) = ( 0.2146800 0.4428400 0.0309200 ) 28 O tau( 28) = ( 0.2444800 0.5896400 0.0313600 ) 29 O tau( 29) = ( 0.1716000 0.5383200 0.0232400 ) 30 O tau( 30) = ( 0.2978000 0.6608401 0.1118800 ) 31 O tau( 31) = ( 0.3367200 0.7128401 0.0356800 ) 32 O tau( 32) = ( 0.4264000 0.7398801 0.0959200 ) 33 O tau( 33) = ( 0.5733600 0.7328801 0.1058000 ) 34 O tau( 34) = ( 0.5040400 0.7314001 0.0250000 ) 35 O tau( 35) = ( 0.6103600 0.7707201 0.0193600 ) 36 O tau( 36) = ( 0.7265201 0.6394800 0.0247200 ) 37 O tau( 37) = ( 0.4219200 0.2284000 0.0266000 ) 38 O tau( 38) = ( 0.2249600 0.6881601 0.0248400 ) 39 O tau( 39) = ( 0.4848400 0.7968401 0.1164400 ) 40 O tau( 40) = ( 0.6779201 0.3552400 0.1297600 ) 41 O tau( 41) = ( 0.1762400 0.3973600 0.1072800 ) 42 O tau( 42) = ( 0.3500800 0.7668001 0.0957600 ) number of k points= 3 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000 k( 2) = ( 0.0000000 0.0000000 1.7123288), wk = 1.0000000 k( 3) = ( 0.0000000 0.0000000 -3.4246575), wk = 0.5000000 G cutoff =11307.0145 ( 735755 G-vectors) FFT grid: (216,216, 32) G cutoff = 5653.5072 ( 259333 G-vectors) smooth grid: (160,160, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.49 Mb ( 2045, 144) NL pseudopotentials 14.23 Mb ( 2045, 456) Each V/rho on FFT grid 1.42 Mb ( 93312) Each G-vector array 0.35 Mb ( 45985) G-vector shells 0.13 Mb ( 17253) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.97 Mb ( 2045, 576) Each subspace H/S matrix 5.06 Mb ( 576, 576) Each Arrays for rho mixing 11.39 Mb ( 93312, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.032810 starting charge 239.98523, renormalised to 240.00000 negative rho (up, down): 0.328E-01 0.000E+00 Starting wfc are 228 atomic wfcs total cpu time spent up to now is 20.99 secs per-process dynamical memory: 120.3 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.440E-02 0.000E+00 total cpu time spent up to now is 57.91 secs total energy = -1284.41099489 Ry Harris-Foulkes estimate = -1297.64617558 Ry estimated scf accuracy < 28.86246765 Ry .............................（省去20幾步迭代過程） iteration # 26 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-10, avg # of iterations = 1.7 negative rho (up, down): 0.962E-01 0.000E+00 total cpu time spent up to now is 1341.01 secs End of self-consistent calculation [center]............... k point 省去 the Fermi energy is -4.5377 ev ! total energy = -1292.91069674 Ry Harris-Foulkes estimate = -1292.91069706 Ry estimated scf accuracy < 0.00000044 Ry The total energy is the sum of the following terms: one-electron contribution = -7653.46541667 Ry hartree contribution = 3899.49457022 Ry xc contribution = -456.63229250 Ry ewald contribution = 2917.62176618 Ry smearing contrib. (-TS) = 0.07067603 Ry convergence has been achieved in 26 iterations Writing output data file vnt3b_allout.save PWSCF : 22m22.10s CPU time, 22m30.92s wall time init_run : 20.84s CPU electrons : 1320.02s CPU Called by init_run: wfcinit : 14.53s CPU potinit : 0.98s CPU Called by electrons: c_bands : 1087.15s CPU ( 26 calls, 41.814 s avg) sum_band : 141.98s CPU ( 26 calls, 5.461 s avg) v_of_rho : 9.53s CPU ( 27 calls, 0.353 s avg) newd : 76.61s CPU ( 27 calls, 2.837 s avg) mix_rho : 2.72s CPU ( 26 calls, 0.105 s avg) Called by c_bands: init_us_2 : 4.54s CPU ( 159 calls, 0.029 s avg) cegterg : 1079.21s CPU ( 78 calls, 13.836 s avg) Called by *egterg: h_psi : 365.06s CPU ( 437 calls, 0.835 s avg) s_psi : 40.04s CPU ( 437 calls, 0.092 s avg) g_psi : 0.74s CPU ( 356 calls, 0.002 s avg) cdiaghg : 577.37s CPU ( 434 calls, 1.330 s avg) Called by h_psi: add_vuspsi : 38.04s CPU ( 437 calls, 0.087 s avg) General routines calbec : 61.54s CPU ( 515 calls, 0.119 s avg) cft3s : 346.69s CPU ( 62591 calls, 0.006 s avg) interpolate : 2.63s CPU ( 53 calls, 0.050 s avg) davcio : 0.01s CPU ( 237 calls, 0.000 s avg) Parallel routines fft_scatter : 258.08s CPU ( 62591 calls, 0.004 s avg) 為啥最后不出現(xiàn)優(yōu)化好的atom position 啊 照理我的初始化構型不可能完美啊 而且也沒出現(xiàn)以往的 （final energy） 但確實計算是正確的吧？ |
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9樓2010-07-31 10:29:48
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prefix='vnt3c_ssss', nstep = 5000, pseudo_dir = '/home/gmzhu/PSP/', outdir = '/tmp/gmzhu/21681.node47.vnt3c_ssss', etot_conv_thr = 5.0d-4, forc_conv_thr = 2.0d-3, / &system ibrav=8, nat=42, ntyp=2, celldm(1) = 47.243149714, celldm(2) = 1, celldm(3) = 0.14284, ecutwfc = 25.0, ecutrho = 200.0 occupations='smearing', smearing='methfessel-paxton', degauss=0.05 / &electrons conv_thr = 1.0d-6 mixing_beta = 0.3 / &ions upscale=10 / ATOMIC_SPECIES V 50.9415 V.pbe-n-van.UPF O 15.9994 O.pbe-van_bm.UPF |
3樓2010-07-31 09:36:25
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cenwanglai(金幣+2):呵呵,熱心人. 2010-07-31 10:02:45
cenwanglai(金幣+2):呵呵,熱心人. 2010-07-31 10:02:45
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汗,你這input寫的感覺像是半成品啊.給你個我自己用的參考下...試試吧. &control calculation='vc-relax', restart_mode='from_scratch', prefix='' tstress = .true. tprnfor = .true. pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' nstep = 105 , etot_conv_thr = 1.0E-6 , forc_conv_thr = 1.0D-5 , dt = 50 , / &system ibrav= 6, celldm(1) = 8.1489999409810, celldm(3) = .46246648254083401068, nat= 12, ntyp= 2, ecutwfc = 40.0, ecutrho = 450 occupations = 'smearing', smearing = 'mp', degauss = 0.025, / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / &IONS / &CELL cell_dynamics = 'bfgs' press = 1000 / |
4樓2010-07-31 09:48:20
5樓2010-07-31 10:12:58
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