mirror of https://gitlab.com/QEF/q-e.git
186 lines
7.2 KiB
Plaintext
186 lines
7.2 KiB
Plaintext
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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:27
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please acknowledge
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
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Parallel version (MPI), running on 1 processors
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--------------------------- All-electron run ----------------------------
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Be
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atomic number is 4.00
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dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1041 r(mesh) = 100.85720 xmin = -7.00 dx = 0.01250
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1 Ry = 13.60569193 eV
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n l nl e(Ry) e(Ha) e(eV)
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1 0 1S 1( 2.00) -7.8052 -3.9026 -106.1956
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2 0 2S 1( 2.00) -0.4122 -0.2061 -5.6089
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2 1 2P 1( 0.00) -0.1484 -0.0742 -2.0196
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eps = 7.1E-15 iter = 25
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Etot = -29.260119 Ry, -14.630059 Ha, -398.104165 eV
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Ekin = 29.116605 Ry, 14.558302 Ha, 396.151557 eV
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Encl = -67.276014 Ry, -33.638007 Ha, -915.336715 eV
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Eh = 14.337510 Ry, 7.168755 Ha, 195.071744 eV
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Exc = -5.438220 Ry, -2.719110 Ha, -73.990750 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.4209 <r2> = 0.2417 r(max) = 0.2661
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s(1S/2S) = -0.000000
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s(2S/2S) = 1.000000 <r> = 2.6039 <r2> = 8.1486 r(max) = 2.0415
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s(2P/2P) = 1.000000 <r> = 3.2182 <r2> = 13.2379 r(max) = 2.2846
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------------------------ End of All-electron run ------------------------
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--------------------- Generating PAW atomic setup --------------------
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Generating local pot.: lloc=2, matching radius rcloc = 1.6000
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Computing core charge for nlcc:
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r > 1.40 : true rho core
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Core charge pseudized with two Bessel functions
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Integrated core pseudo-charge : 0.26
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Wfc 2S rcut= 1.512 Using Troullier-Martins method
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Wfc-us 2S rcutus= 1.590 Estimated cut-off energy= 16.59 Ry
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Wfc 2S rcut= 1.512 Using Troullier-Martins method
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Wfc-us 2S rcutus= 1.590 Estimated cut-off energy= 18.86 Ry
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Wfc 2P rcut= 1.512 Using Troullier-Martins method
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Wfc-us 2P rcutus= 1.590 Estimated cut-off energy= 28.77 Ry
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Wfc 2P rcut= 1.512 Using Troullier-Martins method
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Wfc-us 2P rcutus= 1.590 Estimated cut-off energy= 29.20 Ry
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The bmat matrix
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0.27995 0.43308 0.00000 0.00000
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0.41051 0.64009 0.00000 0.00000
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0.00000 0.00000 -0.02217 -0.03323
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0.00000 0.00000 -0.03103 -0.04646
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The bmat + epsilon qq matrix
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0.28319 0.41717 0.00000 0.00000
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0.41675 0.61087 0.00000 0.00000
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0.00000 0.00000 -0.02305 -0.03234
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0.00000 0.00000 -0.03234 -0.04515
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The qq matrix
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-0.00785 -0.01515 0.00000 0.00000
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-0.01515 -0.02783 0.00000 0.00000
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0.00000 0.00000 0.00596 0.00883
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0.00000 0.00000 0.00883 0.01306
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multipoles (all-electron charge) - (pseudo charge)
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ns l1:ns1 l2 l=0 l=1 l=2 l=3 l=4 l=5
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1 0: 1 0 -0.0079
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2 0: 1 0 -0.0154
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2 0: 2 0 -0.0278
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3 1: 1 0 0.0000 0.0142
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3 1: 2 0 0.0000 0.0190
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3 1: 3 1 0.0060 0.0000 0.0023
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4 1: 1 0 0.0000 0.0200
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4 1: 2 0 0.0000 0.0268
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4 1: 3 1 0.0088 0.0000 0.0036
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4 1: 4 1 0.0131 0.0000 0.0054
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Required augmentation: BESSEL
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Suggested rho cutoff for augmentation: 27.68 Ry
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Estimated PAW energy = -6.542327 Ryd
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The PAW screened D coefficients
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0.28319 0.41687 0.00000 0.00000
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0.41687 0.61087 0.00000 0.00000
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0.00000 0.00000 -0.02305 -0.03234
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0.00000 0.00000 -0.03234 -0.04515
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The PAW descreened D coefficients (US)
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0.30124 0.41767 0.00000 0.00000
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0.41767 0.57829 0.00000 0.00000
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0.00000 0.00000 0.01327 0.02119
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0.00000 0.00000 0.02119 0.03364
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------------------- End of pseudopotential generation -------------------
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--------------------------- All-electron run ----------------------------
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Be
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atomic number is 4.00
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dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1041 r(mesh) = 100.85720 xmin = -7.00 dx = 0.01250
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1 Ry = 13.60569193 eV
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n l nl e(Ry) e(Ha) e(eV)
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1 0 1S 1( 2.00) -7.8052 -3.9026 -106.1956
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2 0 2S 1( 2.00) -0.4122 -0.2061 -5.6089
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2 1 2P 1( 0.00) -0.1484 -0.0742 -2.0196
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eps = 7.1E-15 iter = 25
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Etot = -29.260119 Ry, -14.630059 Ha, -398.104165 eV
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Ekin = 29.116605 Ry, 14.558302 Ha, 396.151557 eV
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Encl = -67.276014 Ry, -33.638007 Ha, -915.336715 eV
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Eh = 14.337510 Ry, 7.168755 Ha, 195.071744 eV
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Exc = -5.438220 Ry, -2.719110 Ha, -73.990750 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.4209 <r2> = 0.2417 r(max) = 0.2661
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s(1S/2S) = -0.000000
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s(2S/2S) = 1.000000 <r> = 2.6039 <r2> = 8.1486 r(max) = 2.0415
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s(2P/2P) = 1.000000 <r> = 3.2182 <r2> = 13.2379 r(max) = 2.2846
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 1.64046
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Computing logarithmic derivative in 1.64046
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Computing the partial wave expansion
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no projector for channel: 2
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---------------------- Testing the pseudopotential ----------------------
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Be
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atomic number is 4.00 valence charge is 2.00
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dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1041 r(mesh) = 100.85720 xmin = -7.00 dx = 0.01250
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n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
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1 0 2S 1( 2.00) -0.41224 -0.41224 0.00000
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2 1 2P 1( 0.00) -0.14844 -0.14843 -0.00000
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eps = 4.8E-17 iter = 3
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Etot = -29.260119 Ry, -14.630059 Ha, -398.104165 eV
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Etotps = -6.542327 Ry, -3.271164 Ha, -89.012888 eV
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Ekin = 2.256327 Ry, 1.128163 Ha, 30.698884 eV
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Encl = -4.757381 Ry, -2.378690 Ha, -64.727460 eV
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Ehrt = 1.396948 Ry, 0.698474 Ha, 19.006441 eV
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Ecxc = -5.438221 Ry, -2.719110 Ha, -73.990753 eV
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(Ecc = -0.171799 Ry, -0.085900 Ha, -2.337448 eV)
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---------------------- End of pseudopotential test ----------------------
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